1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C27H29ClF3N3O4S — CID 161088710

IUPAC1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCN1CCC(C#N)(NC(=O)C2(OCc3ccc(Cl)cc3)CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C27H29ClF3N3O4S/c1-34-14-12-25(18-32,13-15-34)33-24(35)26(38-17-19-6-8-20(28)9-7-19)11-10-21(16-26)39(36,37)23-5-3-2-4-22(23)27(29,30)31/h2-9,21H,10-17H2,1H3,(H,33,35)
InChIKeyUGWMBPIHRQWXQJ-UHFFFAOYSA-N
MW584.06 g/mol
LogP4.74
Rot. Bonds7

About 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 161088710) has the molecular formula C27H29ClF3N3O4S and a molecular weight of 584.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID161088710
Molecular FormulaC27H29ClF3N3O4S
Molecular Weight584.06 g/mol
Exact Mass583.15
IUPAC Name1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCN1CCC(C#N)(NC(=O)C2(OCc3ccc(Cl)cc3)CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C27H29ClF3N3O4S/c1-34-14-12-25(18-32,13-15-34)33-24(35)26(38-17-19-6-8-20(28)9-7-19)11-10-21(16-26)39(36,37)23-5-3-2-4-22(23)27(29,30)31/h2-9,21H,10-17H2,1H3,(H,33,35)
InChIKeyUGWMBPIHRQWXQJ-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619333
ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
CID 66919105
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
(2S,4R)-N-(1-cyanocyclopropyl)-1-formyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543583
(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46944820
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619228
2-(3-chlorophenyl)-N-(4-cyano-1-methylpiperidin-4-yl)acetamide
CID 62505287
N-(4-cyano-1-methylpiperidin-4-yl)-2-(4-methoxyphenyl)acetamide
CID 60968260
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
N-(4-cyano-1-methylpiperidin-4-yl)-2-(2,6-dichlorophenyl)acetamide
CID 23500829

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 161088710) is 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CN1CCC(C#N)(NC(=O)C2(OCc3ccc(Cl)cc3)CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is UGWMBPIHRQWXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O4S/c1-34-14-12-25(18-32,13-15-34)33-24(35)26(38-17-19-6-8-20(28)9-7-19)11-10-21(16-26)39(36,37)23-5-3-2-4-22(23)27(29,30)31/h2-9,21H,10-17H2,1H3,(H,33,35).
What are the key properties of 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 584.06 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 161088710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).