4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide

C16H22Cl2N2O — CID 142775000

IUPAC4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)C1=CC=C(Cl)C(C2CCCC2)(C2CCNC2)C1Cl
InChIInChI=1S/C16H22Cl2N2O/c17-13-6-5-12(15(19)21)14(18)16(13,10-3-1-2-4-10)11-7-8-20-9-11/h5-6,10-11,14,20H,1-4,7-9H2,(H2,19,21)
InChIKeyMRQICSHQXKOIGU-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.93
Rot. Bonds3

About 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide

4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142775000) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142775000
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)C1=CC=C(Cl)C(C2CCCC2)(C2CCNC2)C1Cl
InChIInChI=1S/C16H22Cl2N2O/c17-13-6-5-12(15(19)21)14(18)16(13,10-3-1-2-4-10)11-7-8-20-9-11/h5-6,10-11,14,20H,1-4,7-9H2,(H2,19,21)
InChIKeyMRQICSHQXKOIGU-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774996
4,6-Dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774997
4,6-Dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774991
4,6-Dichloro-5-(3-methylbutyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774994
4,6-Dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
CID 142774999
6-Butyl-4,5-dichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775008
3-Butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775009
4,6-Dichloro-5-cyclobutyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775012

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (CID 142775000) is 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is NC(=O)C1=CC=C(Cl)C(C2CCCC2)(C2CCNC2)C1Cl.
What is the InChIKey of 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is MRQICSHQXKOIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c17-13-6-5-12(15(19)21)14(18)16(13,10-3-1-2-4-10)11-7-8-20-9-11/h5-6,10-11,14,20H,1-4,7-9H2,(H2,19,21).
What are the key properties of 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 329.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142775000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).