ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate

C29H31ClF3N3O6S — CID 66919105

IUPACethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(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/C29H31ClF3N3O6S/c1-2-41-27(38)36-13-11-28(18-34,12-14-36)35-26(37)22-15-21(16-24(22)42-17-19-7-9-20(30)10-8-19)43(39,40)25-6-4-3-5-23(25)29(31,32)33/h3-10,21-22,24H,2,11-17H2,1H3,(H,35,37)/t21-,22-,24+/m1/s1
InChIKeyKYXWIEOOTHPTQB-AKFKNWHVSA-N
MW642.10 g/mol
LogP5.13
Rot. Bonds8

About ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate

ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate (PubChem CID 66919105) has the molecular formula C29H31ClF3N3O6S and a molecular weight of 642.10 g/mol. Its IUPAC name is ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
PubChem CID66919105
Molecular FormulaC29H31ClF3N3O6S
Molecular Weight642.10 g/mol
Exact Mass641.16
IUPAC Nameethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(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/C29H31ClF3N3O6S/c1-2-41-27(38)36-13-11-28(18-34,12-14-36)35-26(37)22-15-21(16-24(22)42-17-19-7-9-20(30)10-8-19)43(39,40)25-6-4-3-5-23(25)29(31,32)33/h3-10,21-22,24H,2,11-17H2,1H3,(H,35,37)/t21-,22-,24+/m1/s1
InChIKeyKYXWIEOOTHPTQB-AKFKNWHVSA-N
XLogP5.13
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.10
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
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-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619228
1-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 161088710
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 59619465
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 66918826
(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate (CID 66919105) is ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate is CCOC(=O)N1CCC(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 ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
The InChIKey is KYXWIEOOTHPTQB-AKFKNWHVSA-N. The full InChI is InChI=1S/C29H31ClF3N3O6S/c1-2-41-27(38)36-13-11-28(18-34,12-14-36)35-26(37)22-15-21(16-24(22)42-17-19-7-9-20(30)10-8-19)43(39,40)25-6-4-3-5-23(25)29(31,32)33/h3-10,21-22,24H,2,11-17H2,1H3,(H,35,37)/t21-,22-,24+/m1/s1.
What are the key properties of ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate has a molecular weight of 642.10 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 66919105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).