1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C22H21F4N3O3 — CID 55687454

IUPAC1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H21F4N3O3/c1-13-8-9-14(11-17(13)28-19(30)15-5-2-3-6-16(15)23)21(32)29-10-4-7-18(29)20(31)27-12-22(24,25)26/h2-3,5-6,8-9,11,18H,4,7,10,12H2,1H3,(H,27,31)(H,28,30)
InChIKeyGJZXHWKBKPFUQR-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55687454) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55687454
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H21F4N3O3/c1-13-8-9-14(11-17(13)28-19(30)15-5-2-3-6-16(15)23)21(32)29-10-4-7-18(29)20(31)27-12-22(24,25)26/h2-3,5-6,8-9,11,18H,4,7,10,12H2,1H3,(H,27,31)(H,28,30)
InChIKeyGJZXHWKBKPFUQR-UHFFFAOYSA-N
XLogP3.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115383
N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 55898012
1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555093
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
1-(3-pyridin-2-ylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798830
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
2-[cyclopropyl-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]propanoic acid
CID 119203367
1-(2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61051030
2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 56543165
1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55977950
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112833762
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55687454) is 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is GJZXHWKBKPFUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-13-8-9-14(11-17(13)28-19(30)15-5-2-3-6-16(15)23)21(32)29-10-4-7-18(29)20(31)27-12-22(24,25)26/h2-3,5-6,8-9,11,18H,4,7,10,12H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55687454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).