N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C23H19F3N6O2 — CID 118392429

IUPACN-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1cnn(-c2ccc(C(N)=O)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-11-28-32(12-13)20-6-4-14(21(27)33)10-19(20)29-22(34)15-3-5-17(23(24,25)26)16(9-15)18-7-8-31(2)30-18/h3-12H,1-2H3,(H2,27,33)(H,29,34)
InChIKeyCDVXQECPRQLTQN-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.95
Rot. Bonds5

About N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392429) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392429
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC NameN-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1cnn(-c2ccc(C(N)=O)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-11-28-32(12-13)20-6-4-14(21(27)33)10-19(20)29-22(34)15-3-5-17(23(24,25)26)16(9-15)18-7-8-31(2)30-18/h3-12H,1-2H3,(H2,27,33)(H,29,34)
InChIKeyCDVXQECPRQLTQN-UHFFFAOYSA-N
XLogP3.95
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392429) is N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1cnn(-c2ccc(C(N)=O)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c1.
What is the InChIKey of N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is CDVXQECPRQLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-13-11-28-32(12-13)20-6-4-14(21(27)33)10-19(20)29-22(34)15-3-5-17(23(24,25)26)16(9-15)18-7-8-31(2)30-18/h3-12H,1-2H3,(H2,27,33)(H,29,34).
What are the key properties of N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 468.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).