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

C27H19F5N6O2 — CID 46200950

IUPAC4-(3,4-difluorophenyl)-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)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C27H19F5N6O2/c1-13-3-5-16(11-21(13)34-15-6-8-20-17(10-15)25(40)38(2)12-33-20)35-24(39)23-22(36-26(37-23)27(30,31)32)14-4-7-18(28)19(29)9-14/h3-12,34H,1-2H3,(H,35,39)(H,36,37)
InChIKeyOLAQMONZFSBMQC-UHFFFAOYSA-N
MW554.48 g/mol
LogP5.92
Rot. Bonds5

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

4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide (PubChem CID 46200950) has the molecular formula C27H19F5N6O2 and a molecular weight of 554.48 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
PubChem CID46200950
Molecular FormulaC27H19F5N6O2
Molecular Weight554.48 g/mol
Exact Mass554.15
IUPAC Name4-(3,4-difluorophenyl)-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)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C27H19F5N6O2/c1-13-3-5-16(11-21(13)34-15-6-8-20-17(10-15)25(40)38(2)12-33-20)35-24(39)23-22(36-26(37-23)27(30,31)32)14-4-7-18(28)19(29)9-14/h3-12,34H,1-2H3,(H,35,39)(H,36,37)
InChIKeyOLAQMONZFSBMQC-UHFFFAOYSA-N
XLogP5.92
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide (CID 46200950) is 4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-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)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The InChIKey is OLAQMONZFSBMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N6O2/c1-13-3-5-16(11-21(13)34-15-6-8-20-17(10-15)25(40)38(2)12-33-20)35-24(39)23-22(36-26(37-23)27(30,31)32)14-4-7-18(28)19(29)9-14/h3-12,34H,1-2H3,(H,35,39)(H,36,37).
What are the key properties of 4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide has a molecular weight of 554.48 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 46200950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).