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

C25H25F3N2O6S2 — CID 70195216

IUPACtrans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@H]1CC(S(=O)(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H25F3N2O6S2/c1-36-21-13-18(12-19(21)23(31)30-24(14-29)9-10-24)38(34,35)22-8-5-16(11-20(22)25(26,27)28)15-3-6-17(7-4-15)37(2,32)33/h3-8,11,18-19,21H,9-10,12-13H2,1-2H3,(H,30,31)/t18?,19-,21-/m0/s1
InChIKeyRVGPHDRMDQOTAC-ZDZADGERSA-N
MW570.61 g/mol
LogP3.52
Rot. Bonds7

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

trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 70195216) has the molecular formula C25H25F3N2O6S2 and a molecular weight of 570.61 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID70195216
Molecular FormulaC25H25F3N2O6S2
Molecular Weight570.61 g/mol
Exact Mass570.11
IUPAC Nametrans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@H]1CC(S(=O)(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H25F3N2O6S2/c1-36-21-13-18(12-19(21)23(31)30-24(14-29)9-10-24)38(34,35)22-8-5-16(11-20(22)25(26,27)28)15-3-6-17(7-4-15)37(2,32)33/h3-8,11,18-19,21H,9-10,12-13H2,1-2H3,(H,30,31)/t18?,19-,21-/m0/s1
InChIKeyRVGPHDRMDQOTAC-ZDZADGERSA-N
XLogP3.52
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 70195216) is trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CO[C@H]1CC(S(=O)(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is RVGPHDRMDQOTAC-ZDZADGERSA-N. The full InChI is InChI=1S/C25H25F3N2O6S2/c1-36-21-13-18(12-19(21)23(31)30-24(14-29)9-10-24)38(34,35)22-8-5-16(11-20(22)25(26,27)28)15-3-6-17(7-4-15)37(2,32)33/h3-8,11,18-19,21H,9-10,12-13H2,1-2H3,(H,30,31)/t18?,19-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 70195216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).