[(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide

C103H114F16N14O14S2 — CID 158893612

IUPAC[(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide
SMILESCCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(C)cc1)C(=O)N1CCN(c2ccccc2OC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Oc2cccc(C(N)=O)n2)CC1.COCCOc1cccc(F)c1N1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCN2CCCC2)CC1
InChIInChI=1S/C37H42F7N5O5S.C34H39F3N4O4.C32H33F6N5O5S/c1-52-20-21-53-29-7-4-6-28(38)32(29)47-16-18-48(19-17-47)34(51)35(54-25-22-31(55-24-25)37(42,43)44)10-5-14-49(30(35)9-15-46-12-2-3-13-46)33(50)26-23-45-11-8-27(26)36(39,40)41;1-4-8-30-33(45-25-13-11-24(2)12-14-25,16-7-18-41(30)31(42)26-23-38-17-15-27(26)34(35,36)37)32(43)40-21-19-39(20-22-40)28-9-5-6-10-29(28)44-3;1-2-5-24-30(48-20-16-25(49-18-20)32(36,37)38,11-4-13-43(24)28(45)21-17-40-12-8-22(21)31(33,34)35)29(46)42-14-9-19(10-15-42)47-26-7-3-6-23(41-26)27(39)44/h4,6-8,11,22-24,30H,2-3,5,9-10,12-21H2,1H3;5-6,9-15,17,23,30H,4,7-8,16,18-22H2,1-3H3;3,6-8,12,16-19,24H,2,4-5,9-11,13-15H2,1H3,(H2,39,44)/t30-,35+;;24-,30+/m1.1/s1
InChIKeyJEOAPKPWXCXUEW-ZYCHWUKGSA-N
MW2140.23 g/mol
LogP18.56
Rot. Bonds29

About [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide

[(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide (PubChem CID 158893612) has the molecular formula C103H114F16N14O14S2 and a molecular weight of 2140.23 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide
PubChem CID158893612
Molecular FormulaC103H114F16N14O14S2
Molecular Weight2140.23 g/mol
Exact Mass2138.78
IUPAC Name[(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide
SMILESCCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(C)cc1)C(=O)N1CCN(c2ccccc2OC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Oc2cccc(C(N)=O)n2)CC1.COCCOc1cccc(F)c1N1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCN2CCCC2)CC1
InChIInChI=1S/C37H42F7N5O5S.C34H39F3N4O4.C32H33F6N5O5S/c1-52-20-21-53-29-7-4-6-28(38)32(29)47-16-18-48(19-17-47)34(51)35(54-25-22-31(55-24-25)37(42,43)44)10-5-14-49(30(35)9-15-46-12-2-3-13-46)33(50)26-23-45-11-8-27(26)36(39,40)41;1-4-8-30-33(45-25-13-11-24(2)12-14-25,16-7-18-41(30)31(42)26-23-38-17-15-27(26)34(35,36)37)32(43)40-21-19-39(20-22-40)28-9-5-6-10-29(28)44-3;1-2-5-24-30(48-20-16-25(49-18-20)32(36,37)38,11-4-13-43(24)28(45)21-17-40-12-8-22(21)31(33,34)35)29(46)42-14-9-19(10-15-42)47-26-7-3-6-23(41-26)27(39)44/h4,6-8,11,22-24,30H,2-3,5,9-10,12-21H2,1H3;5-6,9-15,17,23,30H,4,7-8,16,18-22H2,1-3H3;3,6-8,12,16-19,24H,2,4-5,9-11,13-15H2,1H3,(H2,39,44)/t30-,35+;;24-,30+/m1.1/s1
InChIKeyJEOAPKPWXCXUEW-ZYCHWUKGSA-N
XLogP18.56
TPSA290.84 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002140.23
LogP ≤ 518.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The IUPAC name of [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide (CID 158893612) is [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The canonical SMILES for [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide is CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(C)cc1)C(=O)N1CCN(c2ccccc2OC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Oc2cccc(C(N)=O)n2)CC1.COCCOc1cccc(F)c1N1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCN2CCCC2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The InChIKey is JEOAPKPWXCXUEW-ZYCHWUKGSA-N. The full InChI is InChI=1S/C37H42F7N5O5S.C34H39F3N4O4.C32H33F6N5O5S/c1-52-20-21-53-29-7-4-6-28(38)32(29)47-16-18-48(19-17-47)34(51)35(54-25-22-31(55-24-25)37(42,43)44)10-5-14-49(30(35)9-15-46-12-2-3-13-46)33(50)26-23-45-11-8-27(26)36(39,40)41;1-4-8-30-33(45-25-13-11-24(2)12-14-25,16-7-18-41(30)31(42)26-23-38-17-15-27(26)34(35,36)37)32(43)40-21-19-39(20-22-40)28-9-5-6-10-29(28)44-3;1-2-5-24-30(48-20-16-25(49-18-20)32(36,37)38,11-4-13-43(24)28(45)21-17-40-12-8-22(21)31(33,34)35)29(46)42-14-9-19(10-15-42)47-26-7-3-6-23(41-26)27(39)44/h4,6-8,11,22-24,30H,2-3,5,9-10,12-21H2,1H3;5-6,9-15,17,23,30H,4,7-8,16,18-22H2,1-3H3;3,6-8,12,16-19,24H,2,4-5,9-11,13-15H2,1H3,(H2,39,44)/t30-,35+;;24-,30+/m1.1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
[(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide has a molecular weight of 2140.23 g/mol, XLogP of 18.56, 29 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-pyrrolidin-1-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(4-methylphenoxy)-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;6-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 158893612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).