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

C30H29F4N3O4 — CID 89432830

IUPAC2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(C2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIInChI=1S/C30H29F4N3O4/c1-40-21-6-3-5-19(15-21)18-11-13-36(14-12-18)29-35-28-22(7-4-8-23(28)31)24(17-27(38)39)37(29)25-16-20(30(32,33)34)9-10-26(25)41-2/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,38,39)
InChIKeySNKIIAIDTBJSBR-UHFFFAOYSA-N
MW571.57 g/mol
LogP6.76
Rot. Bonds6

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

2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 89432830) has the molecular formula C30H29F4N3O4 and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID89432830
Molecular FormulaC30H29F4N3O4
Molecular Weight571.57 g/mol
Exact Mass571.21
IUPAC Name2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(C2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIInChI=1S/C30H29F4N3O4/c1-40-21-6-3-5-19(15-21)18-11-13-36(14-12-18)29-35-28-22(7-4-8-23(28)31)24(17-27(38)39)37(29)25-16-20(30(32,33)34)9-10-26(25)41-2/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,38,39)
InChIKeySNKIIAIDTBJSBR-UHFFFAOYSA-N
XLogP6.76
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 175827916
CID 175827916
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 154356621
2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 176755766
2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl acetate;methyl 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 156594230
2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824056
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 89432830) is 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is COc1cccc(C2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.
What is the InChIKey of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is SNKIIAIDTBJSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O4/c1-40-21-6-3-5-19(15-21)18-11-13-36(14-12-18)29-35-28-22(7-4-8-23(28)31)24(17-27(38)39)37(29)25-16-20(30(32,33)34)9-10-26(25)41-2/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,38,39).
What are the key properties of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 571.57 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 89432830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).