2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid

C24H16F6N4O3 — CID 44587671

IUPAC2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H16F6N4O3/c25-23(26,27)14-4-6-15(7-5-14)32-22-16-8-3-13(21-17(24(28,29)30)2-1-9-31-21)10-18(16)33-19(34-22)11-37-12-20(35)36/h1-10H,11-12H2,(H,35,36)(H,32,33,34)
InChIKeySHVRJGKZAMPNNR-UHFFFAOYSA-N
MW522.41 g/mol
LogP6.07
Rot. Bonds7

About 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid

2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid (PubChem CID 44587671) has the molecular formula C24H16F6N4O3 and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid
PubChem CID44587671
Molecular FormulaC24H16F6N4O3
Molecular Weight522.41 g/mol
Exact Mass522.11
IUPAC Name2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H16F6N4O3/c25-23(26,27)14-4-6-15(7-5-14)32-22-16-8-3-13(21-17(24(28,29)30)2-1-9-31-21)10-18(16)33-19(34-22)11-37-12-20(35)36/h1-10H,11-12H2,(H,35,36)(H,32,33,34)
InChIKeySHVRJGKZAMPNNR-UHFFFAOYSA-N
XLogP6.07
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid (CID 44587671) is 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid is O=C(O)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid?
The InChIKey is SHVRJGKZAMPNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N4O3/c25-23(26,27)14-4-6-15(7-5-14)32-22-16-8-3-13(21-17(24(28,29)30)2-1-9-31-21)10-18(16)33-19(34-22)11-37-12-20(35)36/h1-10H,11-12H2,(H,35,36)(H,32,33,34).
What are the key properties of 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid?
2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid has a molecular weight of 522.41 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 44587671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).