4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide

C31H43F3N4O — CID 58118430

IUPAC4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC2CCC(CN(C)C(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H43F3N4O/c1-22-6-11-26(20-28(22)31(32,33)34)35-25-12-7-23(8-13-25)21-36(5)29(39)38-18-16-37(17-19-38)27-14-9-24(10-15-27)30(2,3)4/h6,9-11,14-15,20,23,25,35H,7-8,12-13,16-19,21H2,1-5H3
InChIKeyYYFKKAJNYYXJBA-UHFFFAOYSA-N
MW544.71 g/mol
LogP7.16
Rot. Bonds5

About 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide

4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide (PubChem CID 58118430) has the molecular formula C31H43F3N4O and a molecular weight of 544.71 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
PubChem CID58118430
Molecular FormulaC31H43F3N4O
Molecular Weight544.71 g/mol
Exact Mass544.34
IUPAC Name4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC2CCC(CN(C)C(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H43F3N4O/c1-22-6-11-26(20-28(22)31(32,33)34)35-25-12-7-23(8-13-25)21-36(5)29(39)38-18-16-37(17-19-38)27-14-9-24(10-15-27)30(2,3)4/h6,9-11,14-15,20,23,25,35H,7-8,12-13,16-19,21H2,1-5H3
InChIKeyYYFKKAJNYYXJBA-UHFFFAOYSA-N
XLogP7.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 158913825
N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-N-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidine-1-carboxamide
CID 58576814
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-(4-chlorophenyl)-4-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide
CID 58118444
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
N-(4-ethylcyclohexyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455763
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118029
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one
CID 88984084
4-methyl-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455741

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide (CID 58118430) is 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide is Cc1ccc(NC2CCC(CN(C)C(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?
The InChIKey is YYFKKAJNYYXJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N4O/c1-22-6-11-26(20-28(22)31(32,33)34)35-25-12-7-23(8-13-25)21-36(5)29(39)38-18-16-37(17-19-38)27-14-9-24(10-15-27)30(2,3)4/h6,9-11,14-15,20,23,25,35H,7-8,12-13,16-19,21H2,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide has a molecular weight of 544.71 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 58118430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).