[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate

C21H20F3N5O2 — CID 121433542

IUPAC[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate
SMILESNC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3cccc(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)14-5-1-4-13(10-14)16(11-29-8-3-9-29)28-19-15-6-2-7-17(31-20(25)30)18(15)26-12-27-19/h1-2,4-7,10,12,16H,3,8-9,11H2,(H2,25,30)(H,26,27,28)/t16-/m1/s1
InChIKeyDTFMLGJELLNQBO-MRXNPFEDSA-N
MW431.42 g/mol
LogP3.96
Rot. Bonds6

About [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate

[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate (PubChem CID 121433542) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate.

Molecular Properties

Compound Name[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate
PubChem CID121433542
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate
SMILESNC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3cccc(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)14-5-1-4-13(10-14)16(11-29-8-3-9-29)28-19-15-6-2-7-17(31-20(25)30)18(15)26-12-27-19/h1-2,4-7,10,12,16H,3,8-9,11H2,(H2,25,30)(H,26,27,28)/t16-/m1/s1
InChIKeyDTFMLGJELLNQBO-MRXNPFEDSA-N
XLogP3.96
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate with MolForge

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Related Compounds

[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate
CID 121433556
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
CID 121433562
4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
CID 67606856
4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 77362138
1-[2-phenyl-2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 117068544
4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 142799797
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
CID 118467348
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
4-[[2-amino-1-(3,4-dimethoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 46869252
4-[[1-(3-aminophenyl)-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763260
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
CID 140576302
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate?
The IUPAC name of [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate (CID 121433542) is [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate.
What is the SMILES notation for [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate?
The canonical SMILES for [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate is NC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3cccc(C(F)(F)F)c3)ncnc12.
What is the InChIKey of [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate?
The InChIKey is DTFMLGJELLNQBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)14-5-1-4-13(10-14)16(11-29-8-3-9-29)28-19-15-6-2-7-17(31-20(25)30)18(15)26-12-27-19/h1-2,4-7,10,12,16H,3,8-9,11H2,(H2,25,30)(H,26,27,28)/t16-/m1/s1.
What are the key properties of [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate?
[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate has a molecular weight of 431.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate is sourced from PubChem (CID 121433542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).