N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide

C25H22BrFN2O2 — CID 55898012

IUPACN-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1ccc(C(=O)N2CCCC2c2ccc(Br)cc2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C25H22BrFN2O2/c1-16-8-9-18(15-22(16)28-24(30)20-5-2-3-6-21(20)27)25(31)29-14-4-7-23(29)17-10-12-19(26)13-11-17/h2-3,5-6,8-13,15,23H,4,7,14H2,1H3,(H,28,30)
InChIKeyIDBXXAROMZNOOI-UHFFFAOYSA-N
MW481.37 g/mol
LogP6.13
Rot. Bonds4

About N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide

N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 55898012) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
PubChem CID55898012
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC NameN-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1ccc(C(=O)N2CCCC2c2ccc(Br)cc2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C25H22BrFN2O2/c1-16-8-9-18(15-22(16)28-24(30)20-5-2-3-6-21(20)27)25(31)29-14-4-7-23(29)17-10-12-19(26)13-11-17/h2-3,5-6,8-13,15,23H,4,7,14H2,1H3,(H,28,30)
InChIKeyIDBXXAROMZNOOI-UHFFFAOYSA-N
XLogP6.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115383
1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55687454
N-[2-methyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55550875
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
N-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methylphenyl]furan-2-carboxamide
CID 41138513
2-[cyclopropyl-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]propanoic acid
CID 119203367
N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 172657453
2-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
CID 141321340
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
4-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230189
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide (CID 55898012) is N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide is Cc1ccc(C(=O)N2CCCC2c2ccc(Br)cc2)cc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is IDBXXAROMZNOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c1-16-8-9-18(15-22(16)28-24(30)20-5-2-3-6-21(20)27)25(31)29-14-4-7-23(29)17-10-12-19(26)13-11-17/h2-3,5-6,8-13,15,23H,4,7,14H2,1H3,(H,28,30).
What are the key properties of N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 481.37 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 55898012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).