4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide

C26H21FN4O2 — CID 118737322

IUPAC4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H21FN4O2/c27-23-16-29-12-11-24(23)31-26(33)19-9-10-20(15-28)22(14-19)17-5-4-6-18(13-17)25(32)30-21-7-2-1-3-8-21/h1-14,16H,15,28H2,(H,30,32)(H,29,31,33)
InChIKeyNWCGMVZMWBRLEX-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.85
Rot. Bonds6

About 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide (PubChem CID 118737322) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide
PubChem CID118737322
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H21FN4O2/c27-23-16-29-12-11-24(23)31-26(33)19-9-10-20(15-28)22(14-19)17-5-4-6-18(13-17)25(32)30-21-7-2-1-3-8-21/h1-14,16H,15,28H2,(H,30,32)(H,29,31,33)
InChIKeyNWCGMVZMWBRLEX-UHFFFAOYSA-N
XLogP4.85
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide (CID 118737322) is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide?
The InChIKey is NWCGMVZMWBRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c27-23-16-29-12-11-24(23)31-26(33)19-9-10-20(15-28)22(14-19)17-5-4-6-18(13-17)25(32)30-21-7-2-1-3-8-21/h1-14,16H,15,28H2,(H,30,32)(H,29,31,33).
What are the key properties of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide?
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide has a molecular weight of 440.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 118737322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).