cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide

C23H19F7N4O3S — CID 134203530

IUPACcis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F7N4O3S/c24-14-4-7-16(8-5-14)38(36,37)18-3-1-2-17(18)21(35)32-10-13-12-34(33-20(13)23(28,29)30)15-6-9-19(31-11-15)22(25,26)27/h4-9,11-12,17-18H,1-3,10H2,(H,32,35)/t17-,18+/m1/s1
InChIKeyKCBYJLXRAIWJKQ-MSOLQXFVSA-N
MW564.48 g/mol
LogP4.70
Rot. Bonds6

About cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide

cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 134203530) has the molecular formula C23H19F7N4O3S and a molecular weight of 564.48 g/mol. Its IUPAC name is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID134203530
Molecular FormulaC23H19F7N4O3S
Molecular Weight564.48 g/mol
Exact Mass564.11
IUPAC Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F7N4O3S/c24-14-4-7-16(8-5-14)38(36,37)18-3-1-2-17(18)21(35)32-10-13-12-34(33-20(13)23(28,29)30)15-6-9-19(31-11-15)22(25,26)27/h4-9,11-12,17-18H,1-3,10H2,(H,32,35)/t17-,18+/m1/s1
InChIKeyKCBYJLXRAIWJKQ-MSOLQXFVSA-N
XLogP4.70
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide (CID 134203530) is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is KCBYJLXRAIWJKQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H19F7N4O3S/c24-14-4-7-16(8-5-14)38(36,37)18-3-1-2-17(18)21(35)32-10-13-12-34(33-20(13)23(28,29)30)15-6-9-19(31-11-15)22(25,26)27/h4-9,11-12,17-18H,1-3,10H2,(H,32,35)/t17-,18+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide?
cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 564.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 134203530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).