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

C30H40Cl2N4O2 — CID 10507063

IUPAC(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H40Cl2N4O2/c1-35-17-13-25(21-5-9-23(31)10-6-21)27(19-35)29(37)33-15-3-4-16-34-30(38)28-20-36(2)18-14-26(28)22-7-11-24(32)12-8-22/h5-12,25-28H,3-4,13-20H2,1-2H3,(H,33,37)(H,34,38)/t25-,26-,27+,28+/m1/s1
InChIKeyQJTIBSMGWLVSTE-VIJSPRBVSA-N
MW559.58 g/mol
LogP4.78
Rot. Bonds9

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

(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide (PubChem CID 10507063) has the molecular formula C30H40Cl2N4O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide
PubChem CID10507063
Molecular FormulaC30H40Cl2N4O2
Molecular Weight559.58 g/mol
Exact Mass558.25
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H40Cl2N4O2/c1-35-17-13-25(21-5-9-23(31)10-6-21)27(19-35)29(37)33-15-3-4-16-34-30(38)28-20-36(2)18-14-26(28)22-7-11-24(32)12-8-22/h5-12,25-28H,3-4,13-20H2,1-2H3,(H,33,37)(H,34,38)/t25-,26-,27+,28+/m1/s1
InChIKeyQJTIBSMGWLVSTE-VIJSPRBVSA-N
XLogP4.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.78
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-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide (CID 10507063) is (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is QJTIBSMGWLVSTE-VIJSPRBVSA-N. The full InChI is InChI=1S/C30H40Cl2N4O2/c1-35-17-13-25(21-5-9-23(31)10-6-21)27(19-35)29(37)33-15-3-4-16-34-30(38)28-20-36(2)18-14-26(28)22-7-11-24(32)12-8-22/h5-12,25-28H,3-4,13-20H2,1-2H3,(H,33,37)(H,34,38)/t25-,26-,27+,28+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide?
(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 4.78, 9 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-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 10507063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).