2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide

C27H19ClF4N6O2 — CID 138403920

IUPAC2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnnc4C(F)F)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C27H19ClF4N6O2/c1-13-5-8-20(30)22-21(13)27(40)36-24(35-22)18(14-3-2-4-15(29)9-14)11-33-26(39)17-7-6-16(10-19(17)28)38-12-34-37-25(38)23(31)32/h2-10,12,18,20,23H,11H2,1H3,(H,33,39)/t18-,20?/m0/s1
InChIKeyKMUMAVQFDRLYNQ-LROBGIAVSA-N
MW570.93 g/mol
LogP5.12
Rot. Bonds7

About 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide

2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide (PubChem CID 138403920) has the molecular formula C27H19ClF4N6O2 and a molecular weight of 570.93 g/mol. Its IUPAC name is 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide
PubChem CID138403920
Molecular FormulaC27H19ClF4N6O2
Molecular Weight570.93 g/mol
Exact Mass570.12
IUPAC Name2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnnc4C(F)F)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C27H19ClF4N6O2/c1-13-5-8-20(30)22-21(13)27(40)36-24(35-22)18(14-3-2-4-15(29)9-14)11-33-26(39)17-7-6-16(10-19(17)28)38-12-34-37-25(38)23(31)32/h2-10,12,18,20,23H,11H2,1H3,(H,33,39)/t18-,20?/m0/s1
InChIKeyKMUMAVQFDRLYNQ-LROBGIAVSA-N
XLogP5.12
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2-chloro-4,5-difluoro-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 847944
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399185
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
US10189819, Example 110
CID 121399094
US10189819, Example 101
CID 138403911
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 109
CID 138403919
US10189819, Example 116
CID 138403921
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide (CID 138403920) is 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide is CC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnnc4C(F)F)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1.
What is the InChIKey of 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide?
The InChIKey is KMUMAVQFDRLYNQ-LROBGIAVSA-N. The full InChI is InChI=1S/C27H19ClF4N6O2/c1-13-5-8-20(30)22-21(13)27(40)36-24(35-22)18(14-3-2-4-15(29)9-14)11-33-26(39)17-7-6-16(10-19(17)28)38-12-34-37-25(38)23(31)32/h2-10,12,18,20,23H,11H2,1H3,(H,33,39)/t18-,20?/m0/s1.
What are the key properties of 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide?
2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide has a molecular weight of 570.93 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 138403920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).