7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

C22H19F3N2O4 — CID 136777825

IUPAC7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1cc2ccc(O)cc2o/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)14-3-1-4-15(10-14)27-21-18(20(29)26-12-17-5-2-8-30-17)9-13-6-7-16(28)11-19(13)31-21/h1,3-4,6-7,9-11,17,28H,2,5,8,12H2,(H,26,29)/b27-21-/t17-/m0/s1
InChIKeyBUDWTNDGQPXTMT-IDICYNCBSA-N
MW432.40 g/mol
LogP4.30
Rot. Bonds4

About 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (PubChem CID 136777825) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
PubChem CID136777825
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1cc2ccc(O)cc2o/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)14-3-1-4-15(10-14)27-21-18(20(29)26-12-17-5-2-8-30-17)9-13-6-7-16(28)11-19(13)31-21/h1,3-4,6-7,9-11,17,28H,2,5,8,12H2,(H,26,29)/b27-21-/t17-/m0/s1
InChIKeyBUDWTNDGQPXTMT-IDICYNCBSA-N
XLogP4.30
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)imino-7-hydroxy-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 135631749
7-hydroxy-N-(oxolan-2-ylmethyl)-2-phenyliminochromene-3-carboxamide
CID 135631732
7-hydroxy-2-(3-methylsulfanylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 136777779
2-(3,5-difluorophenyl)imino-7-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 136777806
7-hydroxy-2-(4-methylsulfanylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 135631778
2-(3-fluoro-4-methoxyphenyl)imino-7-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 136777862
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
2-(3-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1134964
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
2-(2,5-dimethoxyphenyl)imino-7-hydroxy-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 135496484
6-bromo-N-[[(2R)-oxolan-2-yl]methyl]-2-[2-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 95184825
ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184913

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The IUPAC name of 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (CID 136777825) is 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The canonical SMILES for 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is O=C(NC[C@@H]1CCCO1)c1cc2ccc(O)cc2o/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The InChIKey is BUDWTNDGQPXTMT-IDICYNCBSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c23-22(24,25)14-3-1-4-15(10-14)27-21-18(20(29)26-12-17-5-2-8-30-17)9-13-6-7-16(28)11-19(13)31-21/h1,3-4,6-7,9-11,17,28H,2,5,8,12H2,(H,26,29)/b27-21-/t17-/m0/s1.
What are the key properties of 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is sourced from PubChem (CID 136777825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).