(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C24H23F3N2O4S — CID 59619265

IUPAC(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccccc3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H23F3N2O4S/c1-33-20-13-17(12-18(20)22(30)29-23(14-28)9-10-23)34(31,32)21-8-7-16(11-19(21)24(25,26)27)15-5-3-2-4-6-15/h2-8,11,17-18,20H,9-10,12-13H2,1H3,(H,29,30)/t17-,18-,20-/m0/s1
InChIKeyOFQGCVQIWOUJIL-BJLQDIEVSA-N
MW492.52 g/mol
LogP4.11
Rot. Bonds6

About (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 59619265) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID59619265
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccccc3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H23F3N2O4S/c1-33-20-13-17(12-18(20)22(30)29-23(14-28)9-10-23)34(31,32)21-8-7-16(11-19(21)24(25,26)27)15-5-3-2-4-6-15/h2-8,11,17-18,20H,9-10,12-13H2,1H3,(H,29,30)/t17-,18-,20-/m0/s1
InChIKeyOFQGCVQIWOUJIL-BJLQDIEVSA-N
XLogP4.11
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 59619265) is (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccccc3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is OFQGCVQIWOUJIL-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-33-20-13-17(12-18(20)22(30)29-23(14-28)9-10-23)34(31,32)21-8-7-16(11-19(21)24(25,26)27)15-5-3-2-4-6-15/h2-8,11,17-18,20H,9-10,12-13H2,1H3,(H,29,30)/t17-,18-,20-/m0/s1.
What are the key properties of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59619265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).