1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one

C32H39F3N2O — CID 158643781

IUPAC1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESNC1CCC(CC(=O)CC(c2cccc(C(F)(F)F)c2)c2cn(CC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C32H39F3N2O/c33-32(34,35)25-10-6-9-24(18-25)29(19-27(38)17-22-13-15-26(36)16-14-22)30-21-37(20-23-7-2-1-3-8-23)31-12-5-4-11-28(30)31/h4-6,9-12,18,21-23,26,29H,1-3,7-8,13-17,19-20,36H2
InChIKeyIASCDSGZGKLITL-UHFFFAOYSA-N
MW524.67 g/mol
LogP8.24
Rot. Bonds8

About 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one

1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 158643781) has the molecular formula C32H39F3N2O and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
PubChem CID158643781
Molecular FormulaC32H39F3N2O
Molecular Weight524.67 g/mol
Exact Mass524.30
IUPAC Name1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESNC1CCC(CC(=O)CC(c2cccc(C(F)(F)F)c2)c2cn(CC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C32H39F3N2O/c33-32(34,35)25-10-6-9-24(18-25)29(19-27(38)17-22-13-15-26(36)16-14-22)30-21-37(20-23-7-2-1-3-8-23)31-12-5-4-11-28(30)31/h4-6,9-12,18,21-23,26,29H,1-3,7-8,13-17,19-20,36H2
InChIKeyIASCDSGZGKLITL-UHFFFAOYSA-N
XLogP8.24
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 166691579
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705
1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
CID 160968186
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 158638323
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 162258923
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride
CID 162116795
1-[4-(2-aminoethyl)piperidin-1-yl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-one
CID 142579700
4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-pyridin-3-ylbutyl]cyclohexan-1-amine
CID 160785399
1-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine;methane
CID 160945637
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-quinolin-3-ylpropanamide
CID 162460048

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one (CID 158643781) is 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one is NC1CCC(CC(=O)CC(c2cccc(C(F)(F)F)c2)c2cn(CC3CCCCC3)c3ccccc23)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is IASCDSGZGKLITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O/c33-32(34,35)25-10-6-9-24(18-25)29(19-27(38)17-22-13-15-26(36)16-14-22)30-21-37(20-23-7-2-1-3-8-23)31-12-5-4-11-28(30)31/h4-6,9-12,18,21-23,26,29H,1-3,7-8,13-17,19-20,36H2.
What are the key properties of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one?
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 524.67 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 158643781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).