2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C30H28F5N3O3 — CID 6480838

IUPAC2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(C(F)(F)F)cc1N1C(C2CCN(c3ccc(F)c(C)c3)CC2)=Nc2c(F)cccc2[C@@H]1CC(=O)O
InChIInChI=1S/C30H28F5N3O3/c1-17-14-20(7-8-22(17)31)37-12-10-18(11-13-37)29-36-28-21(4-3-5-23(28)32)24(16-27(39)40)38(29)25-15-19(30(33,34)35)6-9-26(25)41-2/h3-9,14-15,18,24H,10-13,16H2,1-2H3,(H,39,40)/t24-/m0/s1
InChIKeyRRFIQBRDWYGNRE-DEOSSOPVSA-N
MW573.56 g/mol
LogP7.28
Rot. Bonds6

About 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 6480838) has the molecular formula C30H28F5N3O3 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID6480838
Molecular FormulaC30H28F5N3O3
Molecular Weight573.56 g/mol
Exact Mass573.21
IUPAC Name2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(C(F)(F)F)cc1N1C(C2CCN(c3ccc(F)c(C)c3)CC2)=Nc2c(F)cccc2[C@@H]1CC(=O)O
InChIInChI=1S/C30H28F5N3O3/c1-17-14-20(7-8-22(17)31)37-12-10-18(11-13-37)29-36-28-21(4-3-5-23(28)32)24(16-27(39)40)38(29)25-15-19(30(33,34)35)6-9-26(25)41-2/h3-9,14-15,18,24H,10-13,16H2,1-2H3,(H,39,40)/t24-/m0/s1
InChIKeyRRFIQBRDWYGNRE-DEOSSOPVSA-N
XLogP7.28
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Letermovir
CID 45138674
4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-
CID 9916099
2-[8-fluoro-2-[1-(4-fluoro-3-methyl-phenyl)-4-piperidyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 6480837
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[1-(m-tolyl)-4-piperidyl]-4H-quinazolin-4-yl]acetic acid
CID 6480839
2-[8-fluoro-2-[1-(4-fluorophenyl)-4-piperidyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 6480840
4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-, methyl ester
CID 11983691
4-Quinazolineacetic acid, 2-chloro-8-fluoro-3,4-dihydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-, methyl ester
CID 12002073
Letermovir Impurity 6
CID 12002075
2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 9808167
{2-[4-(4-Fluorophenyl)phenyl]-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dihydro-4-quinazolinyl}acetic acid
CID 9850580
2-[8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid;hydrochloride
CID 11181021
2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 12993543

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 6480838) is 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is COc1ccc(C(F)(F)F)cc1N1C(C2CCN(c3ccc(F)c(C)c3)CC2)=Nc2c(F)cccc2[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is RRFIQBRDWYGNRE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F5N3O3/c1-17-14-20(7-8-22(17)31)37-12-10-18(11-13-37)29-36-28-21(4-3-5-23(28)32)24(16-27(39)40)38(29)25-15-19(30(33,34)35)6-9-26(25)41-2/h3-9,14-15,18,24H,10-13,16H2,1-2H3,(H,39,40)/t24-/m0/s1.
What are the key properties of 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 573.56 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 6480838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).