2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide

C37H29FN4O2 — CID 15542820

IUPAC2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
SMILESCc1cc(-c2ccccc2)n(-c2ccc(CNC(=O)c3cccc(NC(=O)c4ccccc4-c4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C37H29FN4O2/c1-25-22-35(28-8-3-2-4-9-28)42(41-25)32-20-14-26(15-21-32)24-39-36(43)29-10-7-11-31(23-29)40-37(44)34-13-6-5-12-33(34)27-16-18-30(38)19-17-27/h2-23H,24H2,1H3,(H,39,43)(H,40,44)
InChIKeyFLSYLXPKXCXAKC-UHFFFAOYSA-N
MW580.66 g/mol
LogP7.84
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide

2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide (PubChem CID 15542820) has the molecular formula C37H29FN4O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
PubChem CID15542820
Molecular FormulaC37H29FN4O2
Molecular Weight580.66 g/mol
Exact Mass580.23
IUPAC Name2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
SMILESCc1cc(-c2ccccc2)n(-c2ccc(CNC(=O)c3cccc(NC(=O)c4ccccc4-c4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C37H29FN4O2/c1-25-22-35(28-8-3-2-4-9-28)42(41-25)32-20-14-26(15-21-32)24-39-36(43)29-10-7-11-31(23-29)40-37(44)34-13-6-5-12-33(34)27-16-18-30(38)19-17-27/h2-23H,24H2,1H3,(H,39,43)(H,40,44)
InChIKeyFLSYLXPKXCXAKC-UHFFFAOYSA-N
XLogP7.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide (CID 15542820) is 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide is Cc1cc(-c2ccccc2)n(-c2ccc(CNC(=O)c3cccc(NC(=O)c4ccccc4-c4ccc(F)cc4)c3)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is FLSYLXPKXCXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O2/c1-25-22-35(28-8-3-2-4-9-28)42(41-25)32-20-14-26(15-21-32)24-39-36(43)29-10-7-11-31(23-29)40-37(44)34-13-6-5-12-33(34)27-16-18-30(38)19-17-27/h2-23H,24H2,1H3,(H,39,43)(H,40,44).
What are the key properties of 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 580.66 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 15542820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).