4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide

C27H20F4N6O2 — CID 46201081

IUPAC4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2[nH]c(C(F)(F)F)nc2-c2ccc(F)cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C27H20F4N6O2/c1-14-3-8-18(12-21(14)33-17-9-10-20-19(11-17)25(39)37(2)13-32-20)34-24(38)23-22(15-4-6-16(28)7-5-15)35-26(36-23)27(29,30)31/h3-13,33H,1-2H3,(H,34,38)(H,35,36)
InChIKeyNPQDMKARJBIVOT-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.79
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide

4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide (PubChem CID 46201081) has the molecular formula C27H20F4N6O2 and a molecular weight of 536.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
PubChem CID46201081
Molecular FormulaC27H20F4N6O2
Molecular Weight536.49 g/mol
Exact Mass536.16
IUPAC Name4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2[nH]c(C(F)(F)F)nc2-c2ccc(F)cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C27H20F4N6O2/c1-14-3-8-18(12-21(14)33-17-9-10-20-19(11-17)25(39)37(2)13-32-20)34-24(38)23-22(15-4-6-16(28)7-5-15)35-26(36-23)27(29,30)31/h3-13,33H,1-2H3,(H,34,38)(H,35,36)
InChIKeyNPQDMKARJBIVOT-UHFFFAOYSA-N
XLogP5.79
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide (CID 46201081) is 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide is Cc1ccc(NC(=O)c2[nH]c(C(F)(F)F)nc2-c2ccc(F)cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The InChIKey is NPQDMKARJBIVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c1-14-3-8-18(12-21(14)33-17-9-10-20-19(11-17)25(39)37(2)13-32-20)34-24(38)23-22(15-4-6-16(28)7-5-15)35-26(36-23)27(29,30)31/h3-13,33H,1-2H3,(H,34,38)(H,35,36).
What are the key properties of 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide has a molecular weight of 536.49 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 46201081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).