N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide

C27H31F6N3O — CID 91135831

IUPACN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(c2ccccc2)CCC(N2CCNCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O/c1-18(19-15-21(26(28,29)30)17-22(16-19)27(31,32)33)35-24(37)25(20-5-3-2-4-6-20)9-7-23(8-10-25)36-13-11-34-12-14-36/h2-6,15-18,23,34H,7-14H2,1H3,(H,35,37)/t18-,23?,25?/m1/s1
InChIKeyKPWOCHFKIXQBQF-HYCNBMAASA-N
MW527.55 g/mol
LogP5.69
Rot. Bonds5

About N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide (PubChem CID 91135831) has the molecular formula C27H31F6N3O and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
PubChem CID91135831
Molecular FormulaC27H31F6N3O
Molecular Weight527.55 g/mol
Exact Mass527.24
IUPAC NameN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(c2ccccc2)CCC(N2CCNCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O/c1-18(19-15-21(26(28,29)30)17-22(16-19)27(31,32)33)35-24(37)25(20-5-3-2-4-6-20)9-7-23(8-10-25)36-13-11-34-12-14-36/h2-6,15-18,23,34H,7-14H2,1H3,(H,35,37)/t18-,23?,25?/m1/s1
InChIKeyKPWOCHFKIXQBQF-HYCNBMAASA-N
XLogP5.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide (CID 91135831) is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide is C[C@@H](NC(=O)C1(c2ccccc2)CCC(N2CCNCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide?
The InChIKey is KPWOCHFKIXQBQF-HYCNBMAASA-N. The full InChI is InChI=1S/C27H31F6N3O/c1-18(19-15-21(26(28,29)30)17-22(16-19)27(31,32)33)35-24(37)25(20-5-3-2-4-6-20)9-7-23(8-10-25)36-13-11-34-12-14-36/h2-6,15-18,23,34H,7-14H2,1H3,(H,35,37)/t18-,23?,25?/m1/s1.
What are the key properties of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide?
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 91135831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).