4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide

C15H16Cl2FN3O — CID 94800670

IUPAC4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(C#N)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2FN3O/c1-9(11-6-14(18)13(17)7-12(11)16)20-15(22)21-4-2-10(8-19)3-5-21/h6-7,9-10H,2-5H2,1H3,(H,20,22)/t9-/m1/s1
InChIKeyLACSVIQBPSSIJX-SECBINFHSA-N
MW344.22 g/mol
LogP4.14
Rot. Bonds2

About 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide

4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 94800670) has the molecular formula C15H16Cl2FN3O and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID94800670
Molecular FormulaC15H16Cl2FN3O
Molecular Weight344.22 g/mol
Exact Mass343.07
IUPAC Name4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(C#N)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2FN3O/c1-9(11-6-14(18)13(17)7-12(11)16)20-15(22)21-4-2-10(8-19)3-5-21/h6-7,9-10H,2-5H2,1H3,(H,20,22)/t9-/m1/s1
InChIKeyLACSVIQBPSSIJX-SECBINFHSA-N
XLogP4.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 112823432
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 112806265
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 112806255
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
CID 112831893
N-[(1R)-1-(4-bromophenyl)ethyl]-4-cyanopiperidine-1-carboxamide
CID 95154756
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
4-cyano-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]piperidine-1-carboxamide
CID 94871502
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]oxane-4-carboxamide
CID 30972064
(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 96567894
N-(4-chlorophenyl)-4-cyanopiperidine-1-carboxamide
CID 60969957

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide (CID 94800670) is 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide is C[C@@H](NC(=O)N1CCC(C#N)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is LACSVIQBPSSIJX-SECBINFHSA-N. The full InChI is InChI=1S/C15H16Cl2FN3O/c1-9(11-6-14(18)13(17)7-12(11)16)20-15(22)21-4-2-10(8-19)3-5-21/h6-7,9-10H,2-5H2,1H3,(H,20,22)/t9-/m1/s1.
What are the key properties of 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide?
4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 344.22 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 94800670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).