N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

C29H30F6N4O5S — CID 146298547

IUPACN-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)nc2)cn1
InChIInChI=1S/C29H30F6N4O5S/c1-2-45(42,43)26-12-7-19(13-37-26)24(16-40)38-27(41)20-6-11-25(36-14-20)39-15-21(5-10-23(39)17-44-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-4,6-9,11-14,21,23-24,40H,2,5,10,15-17H2,1H3,(H,38,41)/t21?,23-,24-/m0/s1
InChIKeyPJOBGAVAJHFSMD-BCXZNTRWSA-N
MW660.64 g/mol
LogP5.04
Rot. Bonds10

About N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298547) has the molecular formula C29H30F6N4O5S and a molecular weight of 660.64 g/mol. Its IUPAC name is N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID146298547
Molecular FormulaC29H30F6N4O5S
Molecular Weight660.64 g/mol
Exact Mass660.18
IUPAC NameN-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)nc2)cn1
InChIInChI=1S/C29H30F6N4O5S/c1-2-45(42,43)26-12-7-19(13-37-26)24(16-40)38-27(41)20-6-11-25(36-14-20)39-15-21(5-10-23(39)17-44-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-4,6-9,11-14,21,23-24,40H,2,5,10,15-17H2,1H3,(H,38,41)/t21?,23-,24-/m0/s1
InChIKeyPJOBGAVAJHFSMD-BCXZNTRWSA-N
XLogP5.04
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298485
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
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
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
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
CID 166646597
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298706
6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
CID 166644195
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 146298006

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 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) is N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is PJOBGAVAJHFSMD-BCXZNTRWSA-N. The full InChI is InChI=1S/C29H30F6N4O5S/c1-2-45(42,43)26-12-7-19(13-37-26)24(16-40)38-27(41)20-6-11-25(36-14-20)39-15-21(5-10-23(39)17-44-29(33,34)35)18-3-8-22(9-4-18)28(30,31)32/h3-4,6-9,11-14,21,23-24,40H,2,5,10,15-17H2,1H3,(H,38,41)/t21?,23-,24-/m0/s1.
What are the key properties of N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 660.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).