4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

C21H20F3N5O — CID 67819612

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(C(F)(F)F)cc3)ncnc12
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)14-7-5-13(6-8-14)17(11-29-9-2-10-29)28-20-16-4-1-3-15(19(25)30)18(16)26-12-27-20/h1,3-8,12,17H,2,9-11H2,(H2,25,30)(H,26,27,28)/t17-/m1/s1
InChIKeyAOMMHIPSMLPJKQ-QGZVFWFLSA-N
MW415.42 g/mol
LogP3.61
Rot. Bonds6

About 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 67819612) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID67819612
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(C(F)(F)F)cc3)ncnc12
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)14-7-5-13(6-8-14)17(11-29-9-2-10-29)28-20-16-4-1-3-15(19(25)30)18(16)26-12-27-20/h1,3-8,12,17H,2,9-11H2,(H2,25,30)(H,26,27,28)/t17-/m1/s1
InChIKeyAOMMHIPSMLPJKQ-QGZVFWFLSA-N
XLogP3.61
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.61
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-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 67819612) is 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(C(F)(F)F)cc3)ncnc12.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is AOMMHIPSMLPJKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)14-7-5-13(6-8-14)17(11-29-9-2-10-29)28-20-16-4-1-3-15(19(25)30)18(16)26-12-27-20/h1,3-8,12,17H,2,9-11H2,(H2,25,30)(H,26,27,28)/t17-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1S)-2-(azetidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.61, 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-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 67819612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).