6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide

C15H22ClFN2O — CID 142774996

IUPAC6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)CC1(C2CCNC2)C(F)=CC=C(C(N)=O)C1Cl
InChIInChI=1S/C15H22ClFN2O/c1-9(2)7-15(10-5-6-19-8-10)12(17)4-3-11(13(15)16)14(18)20/h3-4,9-10,13,19H,5-8H2,1-2H3,(H2,18,20)
InChIKeyKTUIUIOUYCLLSP-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.51
Rot. Bonds4

About 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide

6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142774996) has the molecular formula C15H22ClFN2O and a molecular weight of 300.81 g/mol. Its IUPAC name is 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142774996
Molecular FormulaC15H22ClFN2O
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC Name6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)CC1(C2CCNC2)C(F)=CC=C(C(N)=O)C1Cl
InChIInChI=1S/C15H22ClFN2O/c1-9(2)7-15(10-5-6-19-8-10)12(17)4-3-11(13(15)16)14(18)20/h3-4,9-10,13,19H,5-8H2,1-2H3,(H2,18,20)
InChIKeyKTUIUIOUYCLLSP-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.51
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

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
4,6-Dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775000
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 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (CID 142774996) is 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is CC(C)CC1(C2CCNC2)C(F)=CC=C(C(N)=O)C1Cl.
What is the InChIKey of 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is KTUIUIOUYCLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-9(2)7-15(10-5-6-19-8-10)12(17)4-3-11(13(15)16)14(18)20/h3-4,9-10,13,19H,5-8H2,1-2H3,(H2,18,20).
What are the key properties of 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 300.81 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142774996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).