3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one

C50H46Cl2F8N4O6S2 — CID 157180295

IUPAC3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one
SMILESC[C@@]1(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.C[C@]1(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)CCC[C@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C25H23ClF4N2O3S/c2*1-24(14-2-3-22(24)36(34,35)20-11-7-18(27)8-12-20)21(33)13-4-16-15-32(31-23(16)26)19-9-5-17(6-10-19)25(28,29)30/h2*5-12,15,22H,2-4,13-14H2,1H3/t2*22-,24-/m10/s1
InChIKeyAOMNLEQZMASTMC-YRGAPCIJSA-N
MW1085.96 g/mol
LogP12.44
Rot. Bonds14

About 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one

3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one (PubChem CID 157180295) has the molecular formula C50H46Cl2F8N4O6S2 and a molecular weight of 1085.96 g/mol. Its IUPAC name is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one.

Molecular Properties

Compound Name3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one
PubChem CID157180295
Molecular FormulaC50H46Cl2F8N4O6S2
Molecular Weight1085.96 g/mol
Exact Mass1084.21
IUPAC Name3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one
SMILESC[C@@]1(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.C[C@]1(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)CCC[C@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C25H23ClF4N2O3S/c2*1-24(14-2-3-22(24)36(34,35)20-11-7-18(27)8-12-20)21(33)13-4-16-15-32(31-23(16)26)19-9-5-17(6-10-19)25(28,29)30/h2*5-12,15,22H,2-4,13-14H2,1H3/t2*22-,24-/m10/s1
InChIKeyAOMNLEQZMASTMC-YRGAPCIJSA-N
XLogP12.44
TPSA138.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.96
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one?
The IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one (CID 157180295) is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one.
What is the SMILES notation for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one?
The canonical SMILES for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one is C[C@@]1(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.C[C@]1(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)CCC[C@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one?
The InChIKey is AOMNLEQZMASTMC-YRGAPCIJSA-N. The full InChI is InChI=1S/2C25H23ClF4N2O3S/c2*1-24(14-2-3-22(24)36(34,35)20-11-7-18(27)8-12-20)21(33)13-4-16-15-32(31-23(16)26)19-9-5-17(6-10-19)25(28,29)30/h2*5-12,15,22H,2-4,13-14H2,1H3/t2*22-,24-/m10/s1.
What are the key properties of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one?
3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one has a molecular weight of 1085.96 g/mol, XLogP of 12.44, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1R,2R)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,2S)-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one is sourced from PubChem (CID 157180295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).