(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide

C15H18ClFN2O — CID 125448381

IUPAC(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(C)[C@@H]1C=CCN1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H18ClFN2O/c1-10(2)14-4-3-7-19(14)15(20)18-9-11-5-6-12(17)8-13(11)16/h3-6,8,10,14H,7,9H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyUJWLSALSJFLXOL-AWEZNQCLSA-N
MW296.77 g/mol
LogP3.59
Rot. Bonds3

About (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide

(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 125448381) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
PubChem CID125448381
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(C)[C@@H]1C=CCN1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H18ClFN2O/c1-10(2)14-4-3-7-19(14)15(20)18-9-11-5-6-12(17)8-13(11)16/h3-6,8,10,14H,7,9H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyUJWLSALSJFLXOL-AWEZNQCLSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 20968164
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CID 71463306
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxoimidazolidine-4-carboxamide
CID 71461565
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate
CID 167981878
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
methyl 2-[(2-chloro-4-fluorophenyl)methylamino]acetate
CID 28567058
2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 20857365
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide
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1-(4-acetylphenyl)-3-[(2-chloro-4-fluorophenyl)methyl]urea
CID 71556387
N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 72939363
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide (CID 125448381) is (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide is CC(C)[C@@H]1C=CCN1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is UJWLSALSJFLXOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-10(2)14-4-3-7-19(14)15(20)18-9-11-5-6-12(17)8-13(11)16/h3-6,8,10,14H,7,9H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 296.77 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 125448381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).