(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide

C31H42Cl2N4O2 — CID 58970633

IUPAC(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCCN1C1CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H42Cl2N4O2/c1-34(2)31(39)29-11-7-8-17-37(29)26-15-19-36(20-16-26)18-14-25(24-12-13-27(32)28(33)21-24)22-35(3)30(38)23-9-5-4-6-10-23/h4-6,9-10,12-13,21,25-26,29H,7-8,11,14-20,22H2,1-3H3/t25-,29+/m1/s1
InChIKeyDQGDQOUCUSZAFP-IRPSRAIASA-N
MW573.61 g/mol
LogP5.65
Rot. Bonds9

About (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide

(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide (PubChem CID 58970633) has the molecular formula C31H42Cl2N4O2 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
PubChem CID58970633
Molecular FormulaC31H42Cl2N4O2
Molecular Weight573.61 g/mol
Exact Mass572.27
IUPAC Name(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCCN1C1CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H42Cl2N4O2/c1-34(2)31(39)29-11-7-8-17-37(29)26-15-19-36(20-16-26)18-14-25(24-12-13-27(32)28(33)21-24)22-35(3)30(38)23-9-5-4-6-10-23/h4-6,9-10,12-13,21,25-26,29H,7-8,11,14-20,22H2,1-3H3/t25-,29+/m1/s1
InChIKeyDQGDQOUCUSZAFP-IRPSRAIASA-N
XLogP5.65
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide (CID 58970633) is (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCCN1C1CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide?
The InChIKey is DQGDQOUCUSZAFP-IRPSRAIASA-N. The full InChI is InChI=1S/C31H42Cl2N4O2/c1-34(2)31(39)29-11-7-8-17-37(29)26-15-19-36(20-16-26)18-14-25(24-12-13-27(32)28(33)21-24)22-35(3)30(38)23-9-5-4-6-10-23/h4-6,9-10,12-13,21,25-26,29H,7-8,11,14-20,22H2,1-3H3/t25-,29+/m1/s1.
What are the key properties of (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide?
(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 58970633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).