[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid

C17H18ClF3N4O3 — CID 118572369

IUPAC[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H18ClF3N4O3/c1-9(22-16(27)28)14-23-12-4-2-3-11(18)13(12)15(26)25(14)10-5-6-24(7-10)8-17(19,20)21/h2-4,9-10,22H,5-8H2,1H3,(H,27,28)/t9-,10?/m0/s1
InChIKeyIWURJGLPGHEPGK-RGURZIINSA-N
MW418.80 g/mol
LogP3.19
Rot. Bonds4

About [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid

[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118572369) has the molecular formula C17H18ClF3N4O3 and a molecular weight of 418.80 g/mol. Its IUPAC name is [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
PubChem CID118572369
Molecular FormulaC17H18ClF3N4O3
Molecular Weight418.80 g/mol
Exact Mass418.10
IUPAC Name[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H18ClF3N4O3/c1-9(22-16(27)28)14-23-12-4-2-3-11(18)13(12)15(26)25(14)10-5-6-24(7-10)8-17(19,20)21/h2-4,9-10,22H,5-8H2,1H3,(H,27,28)/t9-,10?/m0/s1
InChIKeyIWURJGLPGHEPGK-RGURZIINSA-N
XLogP3.19
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
CID 118572366
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572160
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 141422293
2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118578358
2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 118572275
4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
CID 118572315
5-chloro-3-cyclopentyl-2-(4-methylpentan-2-yl)quinazolin-4-one
CID 123674894
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236
1-[5-chloro-3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90234958
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid (CID 118572369) is [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1C1CCN(CC(F)(F)F)C1.
What is the InChIKey of [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is IWURJGLPGHEPGK-RGURZIINSA-N. The full InChI is InChI=1S/C17H18ClF3N4O3/c1-9(22-16(27)28)14-23-12-4-2-3-11(18)13(12)15(26)25(14)10-5-6-24(7-10)8-17(19,20)21/h2-4,9-10,22H,5-8H2,1H3,(H,27,28)/t9-,10?/m0/s1.
What are the key properties of [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid?
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 418.80 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118572369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).