4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid

C21H18ClF3N4O2 — CID 121396248

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C21H18ClF3N4O2/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-29-7-2-8-29)28-19-13-3-1-4-14(20(30)31)18(13)26-11-27-19/h1,3-6,9,11,17H,2,7-8,10H2,(H,30,31)(H,26,27,28)/t17-/m1/s1
InChIKeyLFVYGTKJLUDNOT-QGZVFWFLSA-N
MW450.85 g/mol
LogP4.86
Rot. Bonds6

About 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid

4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 121396248) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID121396248
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C21H18ClF3N4O2/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-29-7-2-8-29)28-19-13-3-1-4-14(20(30)31)18(13)26-11-27-19/h1,3-6,9,11,17H,2,7-8,10H2,(H,30,31)(H,26,27,28)/t17-/m1/s1
InChIKeyLFVYGTKJLUDNOT-QGZVFWFLSA-N
XLogP4.86
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid (CID 121396248) is 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid is O=C(O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is LFVYGTKJLUDNOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-29-7-2-8-29)28-19-13-3-1-4-14(20(30)31)18(13)26-11-27-19/h1,3-6,9,11,17H,2,7-8,10H2,(H,30,31)(H,26,27,28)/t17-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 450.85 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 121396248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).