N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride

C31H25ClF4N4O2 — CID 45265937

IUPACN-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C31H24F4N4O2.ClH/c1-20(29-37-27-7-3-2-6-26(27)30(41)39(29)25-14-12-24(32)13-15-25)38(19-22-5-4-16-36-18-22)28(40)17-21-8-10-23(11-9-21)31(33,34)35;/h2-16,18,20H,17,19H2,1H3;1H/t20-;/m1./s1
InChIKeyPVMXAUUFRLKUSI-VEIFNGETSA-N
MW597.01 g/mol
LogP6.69
Rot. Bonds7

About N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride

N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 45265937) has the molecular formula C31H25ClF4N4O2 and a molecular weight of 597.01 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID45265937
Molecular FormulaC31H25ClF4N4O2
Molecular Weight597.01 g/mol
Exact Mass596.16
IUPAC NameN-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C31H24F4N4O2.ClH/c1-20(29-37-27-7-3-2-6-26(27)30(41)39(29)25-14-12-24(32)13-15-25)38(19-22-5-4-16-36-18-22)28(40)17-21-8-10-23(11-9-21)31(33,34)35;/h2-16,18,20H,17,19H2,1H3;1H/t20-;/m1./s1
InChIKeyPVMXAUUFRLKUSI-VEIFNGETSA-N
XLogP6.69
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.01
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
CID 5742213
3-(2-methylphenyl)-2-(2-(2-pyridinyl)ethenyl)-4(3H)-quinazolinone
CID 63114
((E)-3-benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4-(3H)-one)
CID 5738263
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1r)-1-(Pyridin-2-Yl)ethyl]propanamide
CID 135566762
3-Phenethyl-2-((E)-2-pyridin-3-yl-vinyl)-3H-quinazolin-4-one
CID 5293677
Piricualona
CID 6015423
Goxalapladib
CID 11686305
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(Pyridin-2-Yl)ethyl]propanamide
CID 135566761
4-[(2,3-dimethyl-4-oxoquinazolin-6-yl)methyl-(3-methylbut-2-enyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 49836081
4-[3-methylbut-2-enyl-[(3-methyl-4-oxoquinazolin-6-yl)methyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 49855419
2-Methyl-3-pyridin-3-ylquinazolin-4-one
CID 654436
3-(3-methylphenyl)-2-[2-(3-pyridinyl)vinyl]-4(3H)-quinazolinone
CID 5729808

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 45265937) is N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is PVMXAUUFRLKUSI-VEIFNGETSA-N. The full InChI is InChI=1S/C31H24F4N4O2.ClH/c1-20(29-37-27-7-3-2-6-26(27)30(41)39(29)25-14-12-24(32)13-15-25)38(19-22-5-4-16-36-18-22)28(40)17-21-8-10-23(11-9-21)31(33,34)35;/h2-16,18,20H,17,19H2,1H3;1H/t20-;/m1./s1.
What are the key properties of N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 597.01 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 45265937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).