(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide

C36H38Cl2N4O2 — CID 67727549

IUPAC(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@]1(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H38Cl2N4O2/c37-28-19-27(20-29(38)21-28)34(43)42-18-16-31(40-24-26-15-17-39-33-14-8-7-13-32(26)33)23-36(42,22-25-9-3-1-4-10-25)35(44)41-30-11-5-2-6-12-30/h1,3-4,7-10,13-15,17,19-21,30-31,40H,2,5-6,11-12,16,18,22-24H2,(H,41,44)/t31-,36+/m0/s1
InChIKeyMALASVDJZRGNCF-SVXHESJVSA-N
MW629.63 g/mol
LogP7.37
Rot. Bonds8

About (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide

(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide (PubChem CID 67727549) has the molecular formula C36H38Cl2N4O2 and a molecular weight of 629.63 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
PubChem CID67727549
Molecular FormulaC36H38Cl2N4O2
Molecular Weight629.63 g/mol
Exact Mass628.24
IUPAC Name(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@]1(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H38Cl2N4O2/c37-28-19-27(20-29(38)21-28)34(43)42-18-16-31(40-24-26-15-17-39-33-14-8-7-13-32(26)33)23-36(42,22-25-9-3-1-4-10-25)35(44)41-30-11-5-2-6-12-30/h1,3-4,7-10,13-15,17,19-21,30-31,40H,2,5-6,11-12,16,18,22-24H2,(H,41,44)/t31-,36+/m0/s1
InChIKeyMALASVDJZRGNCF-SVXHESJVSA-N
XLogP7.37
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide with MolForge

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Related Compounds

(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727162
[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 54095606
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
CID 54116273
(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57094336
N-cyclopentyl-3-(quinolin-4-ylmethylcarbamoylamino)propanamide
CID 71862995
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
3,3-dimethyl-N-(quinolin-4-ylmethyl)cyclohexan-1-amine
CID 81435291
2-benzyl-1-(2,2-diphenylethyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 54188664
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
[(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57134719
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551233

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
The IUPAC name of (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide (CID 67727549) is (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide is O=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@]1(Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
The InChIKey is MALASVDJZRGNCF-SVXHESJVSA-N. The full InChI is InChI=1S/C36H38Cl2N4O2/c37-28-19-27(20-29(38)21-28)34(43)42-18-16-31(40-24-26-15-17-39-33-14-8-7-13-32(26)33)23-36(42,22-25-9-3-1-4-10-25)35(44)41-30-11-5-2-6-12-30/h1,3-4,7-10,13-15,17,19-21,30-31,40H,2,5-6,11-12,16,18,22-24H2,(H,41,44)/t31-,36+/m0/s1.
What are the key properties of (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide has a molecular weight of 629.63 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide is sourced from PubChem (CID 67727549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).