(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide

C32H47N3O — CID 71040753

IUPAC(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(C(c2ccccc2)N2CCN(C(=O)NC3CCCCC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C32H47N3O/c1-31(2,3)26-19-17-25(18-20-26)29(24-13-9-7-10-14-24)34-21-22-35(28(23-34)32(4,5)6)30(36)33-27-15-11-8-12-16-27/h7,9-10,13-14,17-20,27-29H,8,11-12,15-16,21-23H2,1-6H3,(H,33,36)/t28-,29?/m1/s1
InChIKeyWTEJZNQDABWDOF-FICMROCWSA-N
MW489.75 g/mol
LogP7.15
Rot. Bonds4

About (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide

(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 71040753) has the molecular formula C32H47N3O and a molecular weight of 489.75 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID71040753
Molecular FormulaC32H47N3O
Molecular Weight489.75 g/mol
Exact Mass489.37
IUPAC Name(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(C(c2ccccc2)N2CCN(C(=O)NC3CCCCC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C32H47N3O/c1-31(2,3)26-19-17-25(18-20-26)29(24-13-9-7-10-14-24)34-21-22-35(28(23-34)32(4,5)6)30(36)33-27-15-11-8-12-16-27/h7,9-10,13-14,17-20,27-29H,8,11-12,15-16,21-23H2,1-6H3,(H,33,36)/t28-,29?/m1/s1
InChIKeyWTEJZNQDABWDOF-FICMROCWSA-N
XLogP7.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 10030706
(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 70878924
tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 23536847
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
4-[(4-chlorophenyl)-phenylmethyl]-N-cyclopentylpiperazine-1-carboxamide
CID 46100874
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
(2R)-4-benzhydryl-2-tert-butyl-1-propan-2-ylpiperazine
CID 176877463
4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175741805
2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220252
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
N-cyclohexyl-4-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperazine-1-carboxamide
CID 112818881
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide (CID 71040753) is (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide is CC(C)(C)c1ccc(C(c2ccccc2)N2CCN(C(=O)NC3CCCCC3)[C@@H](C(C)(C)C)C2)cc1.
What is the InChIKey of (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is WTEJZNQDABWDOF-FICMROCWSA-N. The full InChI is InChI=1S/C32H47N3O/c1-31(2,3)26-19-17-25(18-20-26)29(24-13-9-7-10-14-24)34-21-22-35(28(23-34)32(4,5)6)30(36)33-27-15-11-8-12-16-27/h7,9-10,13-14,17-20,27-29H,8,11-12,15-16,21-23H2,1-6H3,(H,33,36)/t28-,29?/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide?
(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 489.75 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 71040753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).