(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide

C34H48Cl2N4O2 — CID 10841484

IUPAC(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H48Cl2N4O2/c1-39-21-17-29(25-9-13-27(35)14-10-25)31(23-39)33(41)37-19-7-5-3-4-6-8-20-38-34(42)32-24-40(2)22-18-30(32)26-11-15-28(36)16-12-26/h9-16,29-32H,3-8,17-24H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m1/s1
InChIKeyHEABXBKCOZEPLO-ZRTHHSRSSA-N
MW615.69 g/mol
LogP6.34
Rot. Bonds13

About (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide

(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide (PubChem CID 10841484) has the molecular formula C34H48Cl2N4O2 and a molecular weight of 615.69 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide
PubChem CID10841484
Molecular FormulaC34H48Cl2N4O2
Molecular Weight615.69 g/mol
Exact Mass614.32
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H48Cl2N4O2/c1-39-21-17-29(25-9-13-27(35)14-10-25)31(23-39)33(41)37-19-7-5-3-4-6-8-20-38-34(42)32-24-40(2)22-18-30(32)26-11-15-28(36)16-12-26/h9-16,29-32H,3-8,17-24H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m1/s1
InChIKeyHEABXBKCOZEPLO-ZRTHHSRSSA-N
XLogP6.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 56.34
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
(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
(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-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide (CID 10841484) is (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is HEABXBKCOZEPLO-ZRTHHSRSSA-N. The full InChI is InChI=1S/C34H48Cl2N4O2/c1-39-21-17-29(25-9-13-27(35)14-10-25)31(23-39)33(41)37-19-7-5-3-4-6-8-20-38-34(42)32-24-40(2)22-18-30(32)26-11-15-28(36)16-12-26/h9-16,29-32H,3-8,17-24H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide?
(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 615.69 g/mol, XLogP of 6.34, 13 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-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 10841484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).