(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide

C32H50ClN5O3 — CID 54587278

IUPAC(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIInChI=1S/C32H50ClN5O3/c1-22-20-38(21-23(2)34-22)30(41)35-27(19-24-11-13-26(33)14-12-24)28(39)37-17-15-32(16-18-37,25-9-7-6-8-10-25)29(40)36-31(3,4)5/h11-14,22-23,25,27,34H,6-10,15-21H2,1-5H3,(H,35,41)(H,36,40)/t22-,23+,27-/m1/s1
InChIKeySZGSXARYIZZWDD-QSEAXJEQSA-N
MW588.24 g/mol
LogP4.75
Rot. Bonds6

About (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide

(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide (PubChem CID 54587278) has the molecular formula C32H50ClN5O3 and a molecular weight of 588.24 g/mol. Its IUPAC name is (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
PubChem CID54587278
Molecular FormulaC32H50ClN5O3
Molecular Weight588.24 g/mol
Exact Mass587.36
IUPAC Name(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIInChI=1S/C32H50ClN5O3/c1-22-20-38(21-23(2)34-22)30(41)35-27(19-24-11-13-26(33)14-12-24)28(39)37-17-15-32(16-18-37,25-9-7-6-8-10-25)29(40)36-31(3,4)5/h11-14,22-23,25,27,34H,6-10,15-21H2,1-5H3,(H,35,41)(H,36,40)/t22-,23+,27-/m1/s1
InChIKeySZGSXARYIZZWDD-QSEAXJEQSA-N
XLogP4.75
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.24
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

1-[(2R)-2-[(3-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 44397455
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-diethylpiperazine-1-carboxamide
CID 9808801
1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 10304776
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 24758045
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-fluorophenyl)acetamide
CID 24758296
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclopentylacetamide
CID 24758406
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide
CID 24758408

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide (CID 54587278) is (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1.
What is the InChIKey of (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The InChIKey is SZGSXARYIZZWDD-QSEAXJEQSA-N. The full InChI is InChI=1S/C32H50ClN5O3/c1-22-20-38(21-23(2)34-22)30(41)35-27(19-24-11-13-26(33)14-12-24)28(39)37-17-15-32(16-18-37,25-9-7-6-8-10-25)29(40)36-31(3,4)5/h11-14,22-23,25,27,34H,6-10,15-21H2,1-5H3,(H,35,41)(H,36,40)/t22-,23+,27-/m1/s1.
What are the key properties of (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide has a molecular weight of 588.24 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 54587278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).