1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide

C23H25F3N2O — CID 68921414

IUPAC1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2ccccc2C1(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C23H25F3N2O/c24-23(25,26)19-12-10-18(11-13-19)22(17-7-2-1-3-8-17)20-9-5-4-6-16(20)14-15-28(22)21(27)29/h4-6,9-13,17H,1-3,7-8,14-15H2,(H2,27,29)
InChIKeySZRWVDOXXPFJHX-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.47
Rot. Bonds2

About 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide

1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 68921414) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID68921414
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2ccccc2C1(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C23H25F3N2O/c24-23(25,26)19-12-10-18(11-13-19)22(17-7-2-1-3-8-17)20-9-5-4-6-16(20)14-15-28(22)21(27)29/h4-6,9-13,17H,1-3,7-8,14-15H2,(H2,27,29)
InChIKeySZRWVDOXXPFJHX-UHFFFAOYSA-N
XLogP5.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide (CID 68921414) is 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide is NC(=O)N1CCc2ccccc2C1(c1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is SZRWVDOXXPFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O/c24-23(25,26)19-12-10-18(11-13-19)22(17-7-2-1-3-8-17)20-9-5-4-6-16(20)14-15-28(22)21(27)29/h4-6,9-13,17H,1-3,7-8,14-15H2,(H2,27,29).
What are the key properties of 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 68921414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).