4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one

C18H13F4N3O — CID 152903119

IUPAC4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
SMILESO=c1nc(N[C@@H]2C[C@@H]2F)c2ccc(C(F)(F)F)cc2n1-c1ccccc1
InChIInChI=1S/C18H13F4N3O/c19-13-9-14(13)23-16-12-7-6-10(18(20,21)22)8-15(12)25(17(26)24-16)11-4-2-1-3-5-11/h1-8,13-14H,9H2,(H,23,24,26)/t13-,14+/m0/s1
InChIKeyUFSKLHVXDCCBMV-UONOGXRCSA-N
MW363.31 g/mol
LogP3.93
Rot. Bonds3

About 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one

4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 152903119) has the molecular formula C18H13F4N3O and a molecular weight of 363.31 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
PubChem CID152903119
Molecular FormulaC18H13F4N3O
Molecular Weight363.31 g/mol
Exact Mass363.10
IUPAC Name4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
SMILESO=c1nc(N[C@@H]2C[C@@H]2F)c2ccc(C(F)(F)F)cc2n1-c1ccccc1
InChIInChI=1S/C18H13F4N3O/c19-13-9-14(13)23-16-12-7-6-10(18(20,21)22)8-15(12)25(17(26)24-16)11-4-2-1-3-5-11/h1-8,13-14H,9H2,(H,23,24,26)/t13-,14+/m0/s1
InChIKeyUFSKLHVXDCCBMV-UONOGXRCSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one (CID 152903119) is 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one is O=c1nc(N[C@@H]2C[C@@H]2F)c2ccc(C(F)(F)F)cc2n1-c1ccccc1.
What is the InChIKey of 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is UFSKLHVXDCCBMV-UONOGXRCSA-N. The full InChI is InChI=1S/C18H13F4N3O/c19-13-9-14(13)23-16-12-7-6-10(18(20,21)22)8-15(12)25(17(26)24-16)11-4-2-1-3-5-11/h1-8,13-14H,9H2,(H,23,24,26)/t13-,14+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 363.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-fluorocyclopropyl]amino]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 152903119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).