N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide

C23H30F3N3O — CID 130201119

IUPACN-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide
SMILESCN(C)C1(c2ccccc2)CCC(C#N)(NC(=O)C(F)(F)F)C(C2CCCCC2)C1
InChIInChI=1S/C23H30F3N3O/c1-29(2)22(18-11-7-4-8-12-18)14-13-21(16-27,28-20(30)23(24,25)26)19(15-22)17-9-5-3-6-10-17/h4,7-8,11-12,17,19H,3,5-6,9-10,13-15H2,1-2H3,(H,28,30)
InChIKeyUMKFRKYLMNPTEZ-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.76
Rot. Bonds4

About N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide

N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 130201119) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID130201119
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC NameN-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide
SMILESCN(C)C1(c2ccccc2)CCC(C#N)(NC(=O)C(F)(F)F)C(C2CCCCC2)C1
InChIInChI=1S/C23H30F3N3O/c1-29(2)22(18-11-7-4-8-12-18)14-13-21(16-27,28-20(30)23(24,25)26)19(15-22)17-9-5-3-6-10-17/h4,7-8,11-12,17,19H,3,5-6,9-10,13-15H2,1-2H3,(H,28,30)
InChIKeyUMKFRKYLMNPTEZ-UHFFFAOYSA-N
XLogP4.76
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide (CID 130201119) is N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide is CN(C)C1(c2ccccc2)CCC(C#N)(NC(=O)C(F)(F)F)C(C2CCCCC2)C1.
What is the InChIKey of N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is UMKFRKYLMNPTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-29(2)22(18-11-7-4-8-12-18)14-13-21(16-27,28-20(30)23(24,25)26)19(15-22)17-9-5-3-6-10-17/h4,7-8,11-12,17,19H,3,5-6,9-10,13-15H2,1-2H3,(H,28,30).
What are the key properties of N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide?
N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 421.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 130201119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).