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

C15H21Cl2FN2O — CID 142774997

IUPAC4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)CC1(C2CCNC2)C(Cl)=C(F)C=C(C(N)=O)C1Cl
InChIInChI=1S/C15H21Cl2FN2O/c1-8(2)6-15(9-3-4-20-7-9)12(16)10(14(19)21)5-11(18)13(15)17/h5,8-9,12,20H,3-4,6-7H2,1-2H3,(H2,19,21)
InChIKeyRVVYVFXYBWMXJB-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.08
Rot. Bonds4

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

4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142774997) has the molecular formula C15H21Cl2FN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142774997
Molecular FormulaC15H21Cl2FN2O
Molecular Weight335.25 g/mol
Exact Mass334.10
IUPAC Name4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)CC1(C2CCNC2)C(Cl)=C(F)C=C(C(N)=O)C1Cl
InChIInChI=1S/C15H21Cl2FN2O/c1-8(2)6-15(9-3-4-20-7-9)12(16)10(14(19)21)5-11(18)13(15)17/h5,8-9,12,20H,3-4,6-7H2,1-2H3,(H2,19,21)
InChIKeyRVVYVFXYBWMXJB-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.08
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-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 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (CID 142774997) is 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is CC(C)CC1(C2CCNC2)C(Cl)=C(F)C=C(C(N)=O)C1Cl.
What is the InChIKey of 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is RVVYVFXYBWMXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FN2O/c1-8(2)6-15(9-3-4-20-7-9)12(16)10(14(19)21)5-11(18)13(15)17/h5,8-9,12,20H,3-4,6-7H2,1-2H3,(H2,19,21).
What are the key properties of 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 335.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142774997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).