cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide

C23H20ClF4N3O3S — CID 134203433

IUPACcis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20ClF4N3O3S/c24-21-14(13-31(30-21)17-8-4-15(5-9-17)23(26,27)28)12-29-22(32)19-2-1-3-20(19)35(33,34)18-10-6-16(25)7-11-18/h4-11,13,19-20H,1-3,12H2,(H,29,32)/t19-,20+/m1/s1
InChIKeyLGVSQHZAKUBGAR-UXHICEINSA-N
MW529.94 g/mol
LogP4.94
Rot. Bonds6

About cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide

cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide (PubChem CID 134203433) has the molecular formula C23H20ClF4N3O3S and a molecular weight of 529.94 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
PubChem CID134203433
Molecular FormulaC23H20ClF4N3O3S
Molecular Weight529.94 g/mol
Exact Mass529.09
IUPAC Namecis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20ClF4N3O3S/c24-21-14(13-31(30-21)17-8-4-15(5-9-17)23(26,27)28)12-29-22(32)19-2-1-3-20(19)35(33,34)18-10-6-16(25)7-11-18/h4-11,13,19-20H,1-3,12H2,(H,29,32)/t19-,20+/m1/s1
InChIKeyLGVSQHZAKUBGAR-UXHICEINSA-N
XLogP4.94
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide (CID 134203433) is cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
The InChIKey is LGVSQHZAKUBGAR-UXHICEINSA-N. The full InChI is InChI=1S/C23H20ClF4N3O3S/c24-21-14(13-31(30-21)17-8-4-15(5-9-17)23(26,27)28)12-29-22(32)19-2-1-3-20(19)35(33,34)18-10-6-16(25)7-11-18/h4-11,13,19-20H,1-3,12H2,(H,29,32)/t19-,20+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide has a molecular weight of 529.94 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 134203433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).