[(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide

C106H121F18N15O13S3 — CID 157371104

IUPAC[(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2NCCO)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(N)=O)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCN2CCCCC2)CC1
InChIInChI=1S/C38H45F6N5O4S.C35H39F6N5O5S.C33H37F6N5O4S/c1-2-9-32-36(53-27-24-33(54-26-27)38(42,43)44,13-8-17-49(32)34(50)28-25-45-14-12-29(28)37(39,40)41)35(51)48-20-18-47(19-21-48)30-10-4-5-11-31(30)52-23-22-46-15-6-3-7-16-46;1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-46(28)31(48)24-21-43-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-8-3-4-9-27(26)50-19-5-10-30(42)47;1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-13-44(27)29(46)23-20-40-11-9-24(23)32(34,35)36)30(47)43-16-14-42(15-17-43)26-8-4-3-7-25(26)41-12-18-45/h4-5,10-12,14,24-26,32H,2-3,6-9,13,15-23H2,1H3;3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H2,42,47);3-4,7-9,11,19-21,27,41,45H,2,5-6,10,12-18H2,1H3/t32-,36+;28-,33+;27-,31+/m111/s1
InChIKeyBJTSRNBJUZRUOL-FNOPYNIQSA-N
MW2251.39 g/mol
LogP20.17
Rot. Bonds33

About [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide

[(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide (PubChem CID 157371104) has the molecular formula C106H121F18N15O13S3 and a molecular weight of 2251.39 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide
PubChem CID157371104
Molecular FormulaC106H121F18N15O13S3
Molecular Weight2251.39 g/mol
Exact Mass2249.81
IUPAC Name[(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2NCCO)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(N)=O)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCN2CCCCC2)CC1
InChIInChI=1S/C38H45F6N5O4S.C35H39F6N5O5S.C33H37F6N5O4S/c1-2-9-32-36(53-27-24-33(54-26-27)38(42,43)44,13-8-17-49(32)34(50)28-25-45-14-12-29(28)37(39,40)41)35(51)48-20-18-47(19-21-48)30-10-4-5-11-31(30)52-23-22-46-15-6-3-7-16-46;1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-46(28)31(48)24-21-43-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-8-3-4-9-27(26)50-19-5-10-30(42)47;1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-13-44(27)29(46)23-20-40-11-9-24(23)32(34,35)36)30(47)43-16-14-42(15-17-43)26-8-4-3-7-25(26)41-12-18-45/h4-5,10-12,14,24-26,32H,2-3,6-9,13,15-23H2,1H3;3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H2,42,47);3-4,7-9,11,19-21,27,41,45H,2,5-6,10,12-18H2,1H3/t32-,36+;28-,33+;27-,31+/m111/s1
InChIKeyBJTSRNBJUZRUOL-FNOPYNIQSA-N
XLogP20.17
TPSA294.99 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002251.39
LogP ≤ 520.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide?
The IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide (CID 157371104) is [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide.
What is the SMILES notation for [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide?
The canonical SMILES for [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2NCCO)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(N)=O)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCN2CCCCC2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide?
The InChIKey is BJTSRNBJUZRUOL-FNOPYNIQSA-N. The full InChI is InChI=1S/C38H45F6N5O4S.C35H39F6N5O5S.C33H37F6N5O4S/c1-2-9-32-36(53-27-24-33(54-26-27)38(42,43)44,13-8-17-49(32)34(50)28-25-45-14-12-29(28)37(39,40)41)35(51)48-20-18-47(19-21-48)30-10-4-5-11-31(30)52-23-22-46-15-6-3-7-16-46;1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-46(28)31(48)24-21-43-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-8-3-4-9-27(26)50-19-5-10-30(42)47;1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-13-44(27)29(46)23-20-40-11-9-24(23)32(34,35)36)30(47)43-16-14-42(15-17-43)26-8-4-3-7-25(26)41-12-18-45/h4-5,10-12,14,24-26,32H,2-3,6-9,13,15-23H2,1H3;3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H2,42,47);3-4,7-9,11,19-21,27,41,45H,2,5-6,10,12-18H2,1H3/t32-,36+;28-,33+;27-,31+/m111/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide?
[(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide has a molecular weight of 2251.39 g/mol, XLogP of 20.17, 33 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(2-hydroxyethylamino)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]butanamide is sourced from PubChem (CID 157371104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).