4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide

C15H17Cl2N3O — CID 95284112

IUPAC4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCC(C#N)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2N3O/c1-10(12-2-3-13(16)14(17)8-12)19-15(21)20-6-4-11(9-18)5-7-20/h2-3,8,10-11H,4-7H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyTUVCFZAWNLJBGE-JTQLQIEISA-N
MW326.23 g/mol
LogP4.00
Rot. Bonds2

About 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide

4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 95284112) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID95284112
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCC(C#N)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2N3O/c1-10(12-2-3-13(16)14(17)8-12)19-15(21)20-6-4-11(9-18)5-7-20/h2-3,8,10-11H,4-7H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyTUVCFZAWNLJBGE-JTQLQIEISA-N
XLogP4.00
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide (CID 95284112) is 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide is C[C@H](NC(=O)N1CCC(C#N)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is TUVCFZAWNLJBGE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-10(12-2-3-13(16)14(17)8-12)19-15(21)20-6-4-11(9-18)5-7-20/h2-3,8,10-11H,4-7H2,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide?
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 326.23 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 95284112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).