N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

C30H31F6N3O5S — CID 146298051

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)CF)nc2)cc1
InChIInChI=1S/C30H31F6N3O5S/c1-2-45(42,43)25-10-5-20(6-11-25)26(16-40)38-28(41)21-7-12-27(37-14-21)39-15-22(13-24(39)17-44-29(32,33)18-31)19-3-8-23(9-4-19)30(34,35)36/h3-12,14,22,24,26,40H,2,13,15-18H2,1H3,(H,38,41)/t22?,24-,26-/m0/s1
InChIKeyCDUHEDRCYHVDID-MMOCMJAISA-N
MW659.65 g/mol
LogP5.30
Rot. Bonds12

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298051) has the molecular formula C30H31F6N3O5S and a molecular weight of 659.65 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID146298051
Molecular FormulaC30H31F6N3O5S
Molecular Weight659.65 g/mol
Exact Mass659.19
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)CF)nc2)cc1
InChIInChI=1S/C30H31F6N3O5S/c1-2-45(42,43)25-10-5-20(6-11-25)26(16-40)38-28(41)21-7-12-27(37-14-21)39-15-22(13-24(39)17-44-29(32,33)18-31)19-3-8-23(9-4-19)30(34,35)36/h3-12,14,22,24,26,40H,2,13,15-18H2,1H3,(H,38,41)/t22?,24-,26-/m0/s1
InChIKeyCDUHEDRCYHVDID-MMOCMJAISA-N
XLogP5.30
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 146298051) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)CF)nc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is CDUHEDRCYHVDID-MMOCMJAISA-N. The full InChI is InChI=1S/C30H31F6N3O5S/c1-2-45(42,43)25-10-5-20(6-11-25)26(16-40)38-28(41)21-7-12-27(37-14-21)39-15-22(13-24(39)17-44-29(32,33)18-31)19-3-8-23(9-4-19)30(34,35)36/h3-12,14,22,24,26,40H,2,13,15-18H2,1H3,(H,38,41)/t22?,24-,26-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 659.65 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).