4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

C26H22ClF3N4O4 — CID 11376242

IUPAC4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(O)CC3)c3cc(C(F)(F)F)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C26H22ClF3N4O4/c27-15-2-4-21-17(12-15)19(22(36)5-6-23(37)38)13-34(21)25-31-20-3-1-14(26(28,29)30)11-18(20)24(32-25)33-9-7-16(35)8-10-33/h1-4,11-13,16,35H,5-10H2,(H,37,38)
InChIKeyCRRNOTLUVRUJNB-UHFFFAOYSA-N
MW546.93 g/mol
LogP5.25
Rot. Bonds6

About 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11376242) has the molecular formula C26H22ClF3N4O4 and a molecular weight of 546.93 g/mol. Its IUPAC name is 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11376242
Molecular FormulaC26H22ClF3N4O4
Molecular Weight546.93 g/mol
Exact Mass546.13
IUPAC Name4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(O)CC3)c3cc(C(F)(F)F)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C26H22ClF3N4O4/c27-15-2-4-21-17(12-15)19(22(36)5-6-23(37)38)13-34(21)25-31-20-3-1-14(26(28,29)30)11-18(20)24(32-25)33-9-7-16(35)8-10-33/h1-4,11-13,16,35H,5-10H2,(H,37,38)
InChIKeyCRRNOTLUVRUJNB-UHFFFAOYSA-N
XLogP5.25
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11376242) is 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(N3CCC(O)CC3)c3cc(C(F)(F)F)ccc3n2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is CRRNOTLUVRUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c27-15-2-4-21-17(12-15)19(22(36)5-6-23(37)38)13-34(21)25-31-20-3-1-14(26(28,29)30)11-18(20)24(32-25)33-9-7-16(35)8-10-33/h1-4,11-13,16,35H,5-10H2,(H,37,38).
What are the key properties of 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 546.93 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11376242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).