1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one

C24H29ClF5N5O3S — CID 159754021

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
SMILESCC1CN(C2(CCC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CCN1S(=O)(=O)c1cn(C)nn1
InChIInChI=1S/C24H29ClF5N5O3S/c1-16-14-34(11-12-35(16)39(37,38)21-15-33(2)32-31-21)22(7-9-23(26,27)10-8-22)6-5-20(36)18-4-3-17(13-19(18)25)24(28,29)30/h3-4,13,15-16H,5-12,14H2,1-2H3
InChIKeyNEADGGPTSXPHPP-UHFFFAOYSA-N
MW598.04 g/mol
LogP4.79
Rot. Bonds7

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one (PubChem CID 159754021) has the molecular formula C24H29ClF5N5O3S and a molecular weight of 598.04 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
PubChem CID159754021
Molecular FormulaC24H29ClF5N5O3S
Molecular Weight598.04 g/mol
Exact Mass597.16
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
SMILESCC1CN(C2(CCC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CCN1S(=O)(=O)c1cn(C)nn1
InChIInChI=1S/C24H29ClF5N5O3S/c1-16-14-34(11-12-35(16)39(37,38)21-15-33(2)32-31-21)22(7-9-23(26,27)10-8-22)6-5-20(36)18-4-3-17(13-19(18)25)24(28,29)30/h3-4,13,15-16H,5-12,14H2,1-2H3
InChIKeyNEADGGPTSXPHPP-UHFFFAOYSA-N
XLogP4.79
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.04
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one (CID 159754021) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one is CC1CN(C2(CCC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CCN1S(=O)(=O)c1cn(C)nn1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
The InChIKey is NEADGGPTSXPHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF5N5O3S/c1-16-14-34(11-12-35(16)39(37,38)21-15-33(2)32-31-21)22(7-9-23(26,27)10-8-22)6-5-20(36)18-4-3-17(13-19(18)25)24(28,29)30/h3-4,13,15-16H,5-12,14H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one has a molecular weight of 598.04 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 159754021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).