(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide

C29H38Cl2N4O2 — CID 10626375

IUPAC(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H38Cl2N4O2/c1-34-16-12-24(20-4-8-22(30)9-5-20)26(18-34)28(36)32-14-3-15-33-29(37)27-19-35(2)17-13-25(27)21-6-10-23(31)11-7-21/h4-11,24-27H,3,12-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,25-,26+,27+/m1/s1
InChIKeyYXUHGNSTVHJZTH-XDZXDJIYSA-N
MW545.56 g/mol
LogP4.39
Rot. Bonds8

About (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide

(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide (PubChem CID 10626375) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide
PubChem CID10626375
Molecular FormulaC29H38Cl2N4O2
Molecular Weight545.56 g/mol
Exact Mass544.24
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H38Cl2N4O2/c1-34-16-12-24(20-4-8-22(30)9-5-20)26(18-34)28(36)32-14-3-15-33-29(37)27-19-35(2)17-13-25(27)21-6-10-23(31)11-7-21/h4-11,24-27H,3,12-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,25-,26+,27+/m1/s1
InChIKeyYXUHGNSTVHJZTH-XDZXDJIYSA-N
XLogP4.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(4-chlorophenyl)-N-[[4-[[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 44325328
N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590633
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
1''-(4-Chloro-benzyl)-3-phenyl-[3,4'']bipiperidinyl-2,6-dione
CID 14479861
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]-3-(2-methylphenyl)propanamide
CID 24758299
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide
CID 24758408
2-(3-chlorophenyl)-N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24758518
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758744
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758745

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide (CID 10626375) is (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is YXUHGNSTVHJZTH-XDZXDJIYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-34-16-12-24(20-4-8-22(30)9-5-20)26(18-34)28(36)32-14-3-15-33-29(37)27-19-35(2)17-13-25(27)21-6-10-23(31)11-7-21/h4-11,24-27H,3,12-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,25-,26+,27+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide?
(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 10626375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).