N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide

C27H30Cl3N3O3 — CID 68870105

IUPACN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1
InChIKeyRPTJPWCOBZLMMD-WIOPSUGQSA-N
MW550.91 g/mol
LogP5.36
Rot. Bonds4

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide (PubChem CID 68870105) has the molecular formula C27H30Cl3N3O3 and a molecular weight of 550.91 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
PubChem CID68870105
Molecular FormulaC27H30Cl3N3O3
Molecular Weight550.91 g/mol
Exact Mass549.14
IUPAC NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1
InChIKeyRPTJPWCOBZLMMD-WIOPSUGQSA-N
XLogP5.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide (CID 68870105) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide.
What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The InChIKey is RPTJPWCOBZLMMD-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide has a molecular weight of 550.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 68870105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).