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

C29H29F6N3O5S — CID 146298001

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1
InChIInChI=1S/C29H29F6N3O5S/c1-2-44(41,42)24-10-5-19(6-11-24)25(16-39)37-27(40)20-7-12-26(36-14-20)38-15-21(13-23(38)17-43-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-12,14,21,23,25,39H,2,13,15-17H2,1H3,(H,37,40)/t21-,23-,25-/m0/s1
InChIKeyWAFOLXOCANFICG-RSEQLOHWSA-N
MW645.62 g/mol
LogP5.26
Rot. Bonds10

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298001) has the molecular formula C29H29F6N3O5S and a molecular weight of 645.62 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID146298001
Molecular FormulaC29H29F6N3O5S
Molecular Weight645.62 g/mol
Exact Mass645.17
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1
InChIInChI=1S/C29H29F6N3O5S/c1-2-44(41,42)24-10-5-19(6-11-24)25(16-39)37-27(40)20-7-12-26(36-14-20)38-15-21(13-23(38)17-43-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-12,14,21,23,25,39H,2,13,15-17H2,1H3,(H,37,40)/t21-,23-,25-/m0/s1
InChIKeyWAFOLXOCANFICG-RSEQLOHWSA-N
XLogP5.26
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 146298001) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-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,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WAFOLXOCANFICG-RSEQLOHWSA-N. The full InChI is InChI=1S/C29H29F6N3O5S/c1-2-44(41,42)24-10-5-19(6-11-24)25(16-39)37-27(40)20-7-12-26(36-14-20)38-15-21(13-23(38)17-43-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-12,14,21,23,25,39H,2,13,15-17H2,1H3,(H,37,40)/t21-,23-,25-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 645.62 g/mol, XLogP of 5.26, 10 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,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).