3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide

C26H26ClFN4O2 — CID 46348878

IUPAC3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(Cl)cccc1NC(=O)Nc1cc(C(=O)NCc2cccc(F)c2)ccc1N1CCCC1
InChIInChI=1S/C26H26ClFN4O2/c1-17-21(27)8-5-9-22(17)30-26(34)31-23-15-19(10-11-24(23)32-12-2-3-13-32)25(33)29-16-18-6-4-7-20(28)14-18/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyXCTMZTBCKNXNFX-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.96
Rot. Bonds6

About 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide

3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46348878) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID46348878
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(Cl)cccc1NC(=O)Nc1cc(C(=O)NCc2cccc(F)c2)ccc1N1CCCC1
InChIInChI=1S/C26H26ClFN4O2/c1-17-21(27)8-5-9-22(17)30-26(34)31-23-15-19(10-11-24(23)32-12-2-3-13-32)25(33)29-16-18-6-4-7-20(28)14-18/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyXCTMZTBCKNXNFX-UHFFFAOYSA-N
XLogP5.96
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
1-(3-chloro-2-methylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47193368
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983
3-[(3-fluorophenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 141480905
N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
CID 20964867
3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348896
1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792297
N-[(3-fluorophenyl)methyl]-3-[(4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333828
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
N-[(3-fluorophenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55577453
5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065628
3-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092337

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide (CID 46348878) is 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide is Cc1c(Cl)cccc1NC(=O)Nc1cc(C(=O)NCc2cccc(F)c2)ccc1N1CCCC1.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is XCTMZTBCKNXNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-17-21(27)8-5-9-22(17)30-26(34)31-23-15-19(10-11-24(23)32-12-2-3-13-32)25(33)29-16-18-6-4-7-20(28)14-18/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,29,33)(H2,30,31,34).
What are the key properties of 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 480.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46348878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).