3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide

C24H22F2N2O2S — CID 55877832

IUPAC3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C24H22F2N2O2S/c1-15-11-21(27-23(29)17-6-3-8-19(26)14-17)31-22(15)24(30)28-10-4-9-20(28)13-16-5-2-7-18(25)12-16/h2-3,5-8,11-12,14,20H,4,9-10,13H2,1H3,(H,27,29)
InChIKeyHLFLOFPDHKXPGN-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.43
Rot. Bonds5

About 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide

3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide (PubChem CID 55877832) has the molecular formula C24H22F2N2O2S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
PubChem CID55877832
Molecular FormulaC24H22F2N2O2S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C24H22F2N2O2S/c1-15-11-21(27-23(29)17-6-3-8-19(26)14-17)31-22(15)24(30)28-10-4-9-20(28)13-16-5-2-7-18(25)12-16/h2-3,5-8,11-12,14,20H,4,9-10,13H2,1H3,(H,27,29)
InChIKeyHLFLOFPDHKXPGN-UHFFFAOYSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 99796063
3-fluoro-N-[4-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide;hydrochloride
CID 119545620
N-(1-benzylpiperidin-4-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55787262
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119412139
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202
3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 138994070

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide (CID 55877832) is 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The InChIKey is HLFLOFPDHKXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O2S/c1-15-11-21(27-23(29)17-6-3-8-19(26)14-17)31-22(15)24(30)28-10-4-9-20(28)13-16-5-2-7-18(25)12-16/h2-3,5-8,11-12,14,20H,4,9-10,13H2,1H3,(H,27,29).
What are the key properties of 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide has a molecular weight of 440.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 55877832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).