[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C26H29F6N3O — CID 10207856

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(C)CC2)cc1
InChIInChI=1S/C26H29F6N3O/c1-17-3-5-18(6-4-17)22-16-35(8-7-23(22)34-11-9-33(2)10-12-34)24(36)19-13-20(25(27,28)29)15-21(14-19)26(30,31)32/h3-6,13-15,22-23H,7-12,16H2,1-2H3
InChIKeyIMBFYCYNNWNYJR-UHFFFAOYSA-N
MW513.53 g/mol
LogP5.28
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 10207856) has the molecular formula C26H29F6N3O and a molecular weight of 513.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID10207856
Molecular FormulaC26H29F6N3O
Molecular Weight513.53 g/mol
Exact Mass513.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(C)CC2)cc1
InChIInChI=1S/C26H29F6N3O/c1-17-3-5-18(6-4-17)22-16-35(8-7-23(22)34-11-9-33(2)10-12-34)24(36)19-13-20(25(27,28)29)15-21(14-19)26(30,31)32/h3-6,13-15,22-23H,7-12,16H2,1-2H3
InChIKeyIMBFYCYNNWNYJR-UHFFFAOYSA-N
XLogP5.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 10207856) is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is Cc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(C)CC2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is IMBFYCYNNWNYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O/c1-17-3-5-18(6-4-17)22-16-35(8-7-23(22)34-11-9-33(2)10-12-34)24(36)19-13-20(25(27,28)29)15-21(14-19)26(30,31)32/h3-6,13-15,22-23H,7-12,16H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 513.53 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 10207856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).