4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide

C12H16F2N2O — CID 142793354

IUPAC4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)C1=CC=C(F)C(F)(CC2CCNC2)C1
InChIInChI=1S/C12H16F2N2O/c13-10-2-1-9(11(15)17)6-12(10,14)5-8-3-4-16-7-8/h1-2,8,16H,3-7H2,(H2,15,17)
InChIKeyPXWKFUBCQYDEAW-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.36
Rot. Bonds3

About 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide

4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142793354) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID142793354
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)C1=CC=C(F)C(F)(CC2CCNC2)C1
InChIInChI=1S/C12H16F2N2O/c13-10-2-1-9(11(15)17)6-12(10,14)5-8-3-4-16-7-8/h1-2,8,16H,3-7H2,(H2,15,17)
InChIKeyPXWKFUBCQYDEAW-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-3-[(2R)-heptan-2-yl]-1H-pyridin-2-one
CID 70802318
(4-Fluorocyclohexen-1-yl)-pyrrolidin-3-ylmethanone
CID 123445741
N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
CID 123815682
5-Methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide
CID 155253126
1-Azaspiro[4.5]dec-6-ene-7-carboxamide
CID 141411965
6-Butyl-4,5-dichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775008
N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
CID 143526100
4-methylidene-3-pentyl-3,3a-dihydro-2H-isoindol-1-one
CID 174878860

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide (CID 142793354) is 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide is NC(=O)C1=CC=C(F)C(F)(CC2CCNC2)C1.
What is the InChIKey of 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is PXWKFUBCQYDEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-10-2-1-9(11(15)17)6-12(10,14)5-8-3-4-16-7-8/h1-2,8,16H,3-7H2,(H2,15,17).
What are the key properties of 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142793354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).