1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C32H42F3N3O4 — CID 44530508

IUPAC1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(NC(=O)c2ccc(C(=O)NCC3CCN(CC4CCCCC4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H41N3O2.C2HF3O2/c1-22(2)25-12-14-28(15-13-25)32-30(35)27-10-8-26(9-11-27)29(34)31-20-23-16-18-33(19-17-23)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h8-15,22-24H,3-7,16-21H2,1-2H3,(H,31,34)(H,32,35);(H,6,7)
InChIKeyHSAQCGVMWLTNBN-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.72
Rot. Bonds8

About 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530508) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530508
Molecular FormulaC32H42F3N3O4
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC Name1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(NC(=O)c2ccc(C(=O)NCC3CCN(CC4CCCCC4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H41N3O2.C2HF3O2/c1-22(2)25-12-14-28(15-13-25)32-30(35)27-10-8-26(9-11-27)29(34)31-20-23-16-18-33(19-17-23)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h8-15,22-24H,3-7,16-21H2,1-2H3,(H,31,34)(H,32,35);(H,6,7)
InChIKeyHSAQCGVMWLTNBN-UHFFFAOYSA-N
XLogP6.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Avacopan
CID 49841217
methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate
CID 57397761
4-[(2-acetamidophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethyl-N-methylbenzamide
CID 57399426
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57400694
4-{[4-(acetylamino)phenyl][1-(4-fluorobenzyl)piperidin 4 ylidene]methyl}-N,N-diethylbenzamide
CID 11283686
N-{3-[1-(3-{[bis(4-fluorophenyl)acetyl]amino}propyl)-4-piperidinyl]-4-methylphenyl}-2-methylpropanamide
CID 16756072
(R)-5-(2-(4-fluorophenyl)-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90094257
N-(2-aminophenyl)-4-(1-{[4-(ethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25010550
N-(2-aminophenyl)-4-(1-{[4-(dimethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023857
N-(2-aminophenyl)-4-(1-{[4-(methylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023859
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]-1-piperidyl]-1-piperidyl]methanone
CID 3008909
4''-Piperazin-1-yl-biphenyl-4-carboxylic acid [1-(cyanomethyl-carbamoyl)-cyclohexyl]-amide
CID 11503223

Frequently Asked Questions

What is the IUPAC name of 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 44530508) is 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(NC(=O)c2ccc(C(=O)NCC3CCN(CC4CCCCC4)CC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSAQCGVMWLTNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O2.C2HF3O2/c1-22(2)25-12-14-28(15-13-25)32-30(35)27-10-8-26(9-11-27)29(34)31-20-23-16-18-33(19-17-23)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h8-15,22-24H,3-7,16-21H2,1-2H3,(H,31,34)(H,32,35);(H,6,7).
What are the key properties of 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.70 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).