1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one

C26H31F8N5O3S — CID 159610771

About 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one

1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one (PubChem CID 159610771) has the molecular formula C26H31F8N5O3S and a molecular weight of 645.62 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one
• PubChem CID: 159610771
• Molecular Formula: C26H31F8N5O3S
• Molecular Weight: 645.62 g/mol
• Exact Mass: 645.20
• IUPAC Name: 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one
• SMILES: CC1CN(S(=O)(=O)c2cn(C)nn2)C(C)CN1C1(CCC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)CCC(F)(F)CC1
• InChI: InChI=1S/C26H31F8N5O3S/c1-16-14-39(43(41,42)22-15-37(3)36-35-22)17(2)13-38(16)23(8-10-24(27,28)11-9-23)7-6-21(40)19-5-4-18(25(29,30)31)12-20(19)26(32,33)34/h4-5,12,15-17H,6-11,13-14H2,1-3H3
• InChIKey: MMQXIQFQLRRBIS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one?

The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one (CID 159610771) is 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one.

What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one?

The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one is CC1CN(S(=O)(=O)c2cn(C)nn2)C(C)CN1C1(CCC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)CCC(F)(F)CC1.

What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one?

The InChIKey is MMQXIQFQLRRBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F8N5O3S/c1-16-14-39(43(41,42)22-15-37(3)36-35-22)17(2)13-38(16)23(8-10-24(27,28)11-9-23)7-6-21(40)19-5-4-18(25(29,30)31)12-20(19)26(32,33)34/h4-5,12,15-17H,6-11,13-14H2,1-3H3.

What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one?

1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one has a molecular weight of 645.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one is sourced from PubChem (CID 159610771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).