(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C27H29ClF3N3O4S — CID 59619333

IUPAC(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCN1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClF3N3O4S/c1-34-12-10-26(17-32,11-13-34)33-25(35)21-14-20(15-23(21)38-16-18-6-8-19(28)9-7-18)39(36,37)24-5-3-2-4-22(24)27(29,30)31/h2-9,20-21,23H,10-16H2,1H3,(H,33,35)/t20-,21-,23-/m0/s1
InChIKeyCXYXSXLKNJOBML-FUDKSRODSA-N
MW584.06 g/mol
LogP4.60
Rot. Bonds7

About (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 59619333) has the molecular formula C27H29ClF3N3O4S and a molecular weight of 584.06 g/mol. Its IUPAC name is (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID59619333
Molecular FormulaC27H29ClF3N3O4S
Molecular Weight584.06 g/mol
Exact Mass583.15
IUPAC Name(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCN1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClF3N3O4S/c1-34-12-10-26(17-32,11-13-34)33-25(35)21-14-20(15-23(21)38-16-18-6-8-19(28)9-7-18)39(36,37)24-5-3-2-4-22(24)27(29,30)31/h2-9,20-21,23H,10-16H2,1H3,(H,33,35)/t20-,21-,23-/m0/s1
InChIKeyCXYXSXLKNJOBML-FUDKSRODSA-N
XLogP4.60
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.06
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
CID 66919105
1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 161088710
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619228
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
CID 158186683
[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
CID 90106633
[4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
CID 90107578
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 59619465
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 66918826
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 59619333) is (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CN1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is CXYXSXLKNJOBML-FUDKSRODSA-N. The full InChI is InChI=1S/C27H29ClF3N3O4S/c1-34-12-10-26(17-32,11-13-34)33-25(35)21-14-20(15-23(21)38-16-18-6-8-19(28)9-7-18)39(36,37)24-5-3-2-4-22(24)27(29,30)31/h2-9,20-21,23H,10-16H2,1H3,(H,33,35)/t20-,21-,23-/m0/s1.
What are the key properties of (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 584.06 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59619333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).