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

C36H32Cl2N4O2 — CID 67727162

IUPAC(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-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/C36H32Cl2N4O2/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/h1-15,17,19-21,31,40H,16,18,22-24H2,(H,41,44)/t31-,36+/m0/s1
InChIKeySTXZZTIXBQGZDC-SVXHESJVSA-N
MW623.58 g/mol
LogP7.56
Rot. Bonds8

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

(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide (PubChem CID 67727162) has the molecular formula C36H32Cl2N4O2 and a molecular weight of 623.58 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
PubChem CID67727162
Molecular FormulaC36H32Cl2N4O2
Molecular Weight623.58 g/mol
Exact Mass622.19
IUPAC Name(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-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/C36H32Cl2N4O2/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/h1-15,17,19-21,31,40H,16,18,22-24H2,(H,41,44)/t31-,36+/m0/s1
InChIKeySTXZZTIXBQGZDC-SVXHESJVSA-N
XLogP7.56
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727549
[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 54095606
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
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57129202
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
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
2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 67732236

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
The IUPAC name of (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide (CID 67727162) is (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-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-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
The InChIKey is STXZZTIXBQGZDC-SVXHESJVSA-N. The full InChI is InChI=1S/C36H32Cl2N4O2/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/h1-15,17,19-21,31,40H,16,18,22-24H2,(H,41,44)/t31-,36+/m0/s1.
What are the key properties of (2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide?
(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide has a molecular weight of 623.58 g/mol, XLogP of 7.56, 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-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide is sourced from PubChem (CID 67727162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).