3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide

C15H21Cl3N2O — CID 142775009

IUPAC3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1=C(Cl)C(Cl)(C2CCNC2)C(Cl)C(C(N)=O)=C1
InChIInChI=1S/C15H21Cl3N2O/c1-2-3-4-9-7-11(14(19)21)13(17)15(18,12(9)16)10-5-6-20-8-10/h7,10,13,20H,2-6,8H2,1H3,(H2,19,21)
InChIKeyZFRHQBJQMFCMKR-UHFFFAOYSA-N
MW351.71 g/mol
LogP3.29
Rot. Bonds5

About 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide

3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142775009) has the molecular formula C15H21Cl3N2O and a molecular weight of 351.71 g/mol. Its IUPAC name is 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142775009
Molecular FormulaC15H21Cl3N2O
Molecular Weight351.71 g/mol
Exact Mass350.07
IUPAC Name3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1=C(Cl)C(Cl)(C2CCNC2)C(Cl)C(C(N)=O)=C1
InChIInChI=1S/C15H21Cl3N2O/c1-2-3-4-9-7-11(14(19)21)13(17)15(18,12(9)16)10-5-6-20-8-10/h7,10,13,20H,2-6,8H2,1H3,(H2,19,21)
InChIKeyZFRHQBJQMFCMKR-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.29
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-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
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 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (CID 142775009) is 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is CCCCC1=C(Cl)C(Cl)(C2CCNC2)C(Cl)C(C(N)=O)=C1.
What is the InChIKey of 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ZFRHQBJQMFCMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3N2O/c1-2-3-4-9-7-11(14(19)21)13(17)15(18,12(9)16)10-5-6-20-8-10/h7,10,13,20H,2-6,8H2,1H3,(H2,19,21).
What are the key properties of 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 351.71 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).