N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide

C35H39F6N5O5S — CID 24965905

IUPACN-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2C(=O)NCCOC)CC1
InChIInChI=1S/C35H39F6N5O5S/c1-3-7-28-33(51-23-20-29(52-22-23)35(39,40)41,11-6-14-46(28)31(48)25-21-42-12-10-26(25)34(36,37)38)32(49)45-17-15-44(16-18-45)27-9-5-4-8-24(27)30(47)43-13-19-50-2/h4-5,8-10,12,20-22,28H,3,6-7,11,13-19H2,1-2H3,(H,43,47)/t28-,33+/m1/s1
InChIKeyNACCCNZXLGSBJI-YDYNHKSESA-N
MW755.78 g/mol
LogP6.13
Rot. Bonds11

About N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide

N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 24965905) has the molecular formula C35H39F6N5O5S and a molecular weight of 755.78 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide
PubChem CID24965905
Molecular FormulaC35H39F6N5O5S
Molecular Weight755.78 g/mol
Exact Mass755.26
IUPAC NameN-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2C(=O)NCCOC)CC1
InChIInChI=1S/C35H39F6N5O5S/c1-3-7-28-33(51-23-20-29(52-22-23)35(39,40)41,11-6-14-46(28)31(48)25-21-42-12-10-26(25)34(36,37)38)32(49)45-17-15-44(16-18-45)27-9-5-4-8-24(27)30(47)43-13-19-50-2/h4-5,8-10,12,20-22,28H,3,6-7,11,13-19H2,1-2H3,(H,43,47)/t28-,33+/m1/s1
InChIKeyNACCCNZXLGSBJI-YDYNHKSESA-N
XLogP6.13
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.78
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide (CID 24965905) is N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2C(=O)NCCOC)CC1.
What is the InChIKey of N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is NACCCNZXLGSBJI-YDYNHKSESA-N. The full InChI is InChI=1S/C35H39F6N5O5S/c1-3-7-28-33(51-23-20-29(52-22-23)35(39,40)41,11-6-14-46(28)31(48)25-21-42-12-10-26(25)34(36,37)38)32(49)45-17-15-44(16-18-45)27-9-5-4-8-24(27)30(47)43-13-19-50-2/h4-5,8-10,12,20-22,28H,3,6-7,11,13-19H2,1-2H3,(H,43,47)/t28-,33+/m1/s1.
What are the key properties of N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide?
N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 755.78 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 24965905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).