4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide

C22H24Cl2N2O2 — CID 97007454

IUPAC4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide
SMILESCc1ccccc1[C@H](C)NC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O2/c1-14-5-3-4-6-18(14)15(2)25-22(28)26-11-9-16(10-12-26)21(27)17-7-8-19(23)20(24)13-17/h3-8,13,15-16H,9-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyWVGLNRLJOYEVAC-HNNXBMFYSA-N
MW419.35 g/mol
LogP5.67
Rot. Bonds4

About 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide

4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide (PubChem CID 97007454) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide
PubChem CID97007454
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide
SMILESCc1ccccc1[C@H](C)NC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O2/c1-14-5-3-4-6-18(14)15(2)25-22(28)26-11-9-16(10-12-26)21(27)17-7-8-19(23)20(24)13-17/h3-8,13,15-16H,9-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyWVGLNRLJOYEVAC-HNNXBMFYSA-N
XLogP5.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide (CID 97007454) is 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide is Cc1ccccc1[C@H](C)NC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is WVGLNRLJOYEVAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-14-5-3-4-6-18(14)15(2)25-22(28)26-11-9-16(10-12-26)21(27)17-7-8-19(23)20(24)13-17/h3-8,13,15-16H,9-12H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide?
4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 419.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorobenzoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 97007454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).