3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide

C27H22ClFN2O2 — CID 141063781

IUPAC3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide
SMILESCC(C(=O)Nc1cccc(CNC(=O)c2ccc(F)c(Cl)c2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H22ClFN2O2/c1-17(22-11-5-8-19-7-2-3-10-23(19)22)26(32)31-21-9-4-6-18(14-21)16-30-27(33)20-12-13-25(29)24(28)15-20/h2-15,17H,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyXAXSCUZPQSXDMR-UHFFFAOYSA-N
MW460.94 g/mol
LogP6.30
Rot. Bonds6

About 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide

3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide (PubChem CID 141063781) has the molecular formula C27H22ClFN2O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide
PubChem CID141063781
Molecular FormulaC27H22ClFN2O2
Molecular Weight460.94 g/mol
Exact Mass460.14
IUPAC Name3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide
SMILESCC(C(=O)Nc1cccc(CNC(=O)c2ccc(F)c(Cl)c2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H22ClFN2O2/c1-17(22-11-5-8-19-7-2-3-10-23(19)22)26(32)31-21-9-4-6-18(14-21)16-30-27(33)20-12-13-25(29)24(28)15-20/h2-15,17H,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyXAXSCUZPQSXDMR-UHFFFAOYSA-N
XLogP6.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514
3-chloro-4-fluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115732894
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
3-chloro-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 82879237
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
3-chloro-4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231671
3-chloro-4-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115731912
N-(3-acetamidophenyl)-3-chloro-4-fluorobenzamide
CID 110764762
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide (CID 141063781) is 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide is CC(C(=O)Nc1cccc(CNC(=O)c2ccc(F)c(Cl)c2)c1)c1cccc2ccccc12.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide?
The InChIKey is XAXSCUZPQSXDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O2/c1-17(22-11-5-8-19-7-2-3-10-23(19)22)26(32)31-21-9-4-6-18(14-21)16-30-27(33)20-12-13-25(29)24(28)15-20/h2-15,17H,16H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide?
3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide has a molecular weight of 460.94 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 141063781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).