6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide

C28H28F5N3O2S — CID 146298319

IUPAC6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC3COC(F)F)nc2)cc1
InChIInChI=1S/C28H28F5N3O2S/c1-2-39-24-10-3-18(4-11-24)14-35-26(37)20-7-12-25(34-15-20)36-16-21(13-23(36)17-38-27(29)30)19-5-8-22(9-6-19)28(31,32)33/h3-12,15,21,23,27H,2,13-14,16-17H2,1H3,(H,35,37)
InChIKeyQMXJVNRMMKFHKI-UHFFFAOYSA-N
MW565.61 g/mol
LogP6.74
Rot. Bonds10

About 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide

6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 146298319) has the molecular formula C28H28F5N3O2S and a molecular weight of 565.61 g/mol. Its IUPAC name is 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
PubChem CID146298319
Molecular FormulaC28H28F5N3O2S
Molecular Weight565.61 g/mol
Exact Mass565.18
IUPAC Name6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC3COC(F)F)nc2)cc1
InChIInChI=1S/C28H28F5N3O2S/c1-2-39-24-10-3-18(4-11-24)14-35-26(37)20-7-12-25(34-15-20)36-16-21(13-23(36)17-38-27(29)30)19-5-8-22(9-6-19)28(31,32)33/h3-12,15,21,23,27H,2,13-14,16-17H2,1H3,(H,35,37)
InChIKeyQMXJVNRMMKFHKI-UHFFFAOYSA-N
XLogP6.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298610
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646592
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298426
2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
CID 150136701
N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298547
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
CID 146298574
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298434
ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 156694659

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide (CID 146298319) is 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC3COC(F)F)nc2)cc1.
What is the InChIKey of 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is QMXJVNRMMKFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O2S/c1-2-39-24-10-3-18(4-11-24)14-35-26(37)20-7-12-25(34-15-20)36-16-21(13-23(36)17-38-27(29)30)19-5-8-22(9-6-19)28(31,32)33/h3-12,15,21,23,27H,2,13-14,16-17H2,1H3,(H,35,37).
What are the key properties of 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide?
6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 146298319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).