N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide

C22H29F6N3O — CID 145326512

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H29F6N3O/c1-29(14-17-11-18(21(23,24)25)13-19(12-17)22(26,27)28)20(32)31-9-7-30(8-10-31)15-16-5-3-2-4-6-16/h11-13,16H,2-10,14-15H2,1H3
InChIKeyLWIVZTATXIEMHY-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.47
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide (PubChem CID 145326512) has the molecular formula C22H29F6N3O and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide
PubChem CID145326512
Molecular FormulaC22H29F6N3O
Molecular Weight465.48 g/mol
Exact Mass465.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H29F6N3O/c1-29(14-17-11-18(21(23,24)25)13-19(12-17)22(26,27)28)20(32)31-9-7-30(8-10-31)15-16-5-3-2-4-6-16/h11-13,16H,2-10,14-15H2,1H3
InChIKeyLWIVZTATXIEMHY-UHFFFAOYSA-N
XLogP5.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide (CID 145326512) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
The InChIKey is LWIVZTATXIEMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F6N3O/c1-29(14-17-11-18(21(23,24)25)13-19(12-17)22(26,27)28)20(32)31-9-7-30(8-10-31)15-16-5-3-2-4-6-16/h11-13,16H,2-10,14-15H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 145326512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).