8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H22F5N3O5 — CID 134562187

IUPAC8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNCC1O)C1=CN(Cc2ccccc2F)c2cccc(F)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F2N3O3.C2HF3O2/c22-14-5-2-1-4-13(14)11-26-12-19(29-20-15(23)6-3-7-17(20)26)21(28)25-16-8-9-24-10-18(16)27;3-2(4,5)1(6)7/h1-7,12,16,18,24,27H,8-11H2,(H,25,28);(H,6,7)
InChIKeyIBEMLUNXWGMWMK-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.68
Rot. Bonds4

About 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid

8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134562187) has the molecular formula C23H22F5N3O5 and a molecular weight of 515.44 g/mol. Its IUPAC name is 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134562187
Molecular FormulaC23H22F5N3O5
Molecular Weight515.44 g/mol
Exact Mass515.15
IUPAC Name8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNCC1O)C1=CN(Cc2ccccc2F)c2cccc(F)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F2N3O3.C2HF3O2/c22-14-5-2-1-4-13(14)11-26-12-19(29-20-15(23)6-3-7-17(20)26)21(28)25-16-8-9-24-10-18(16)27;3-2(4,5)1(6)7/h1-7,12,16,18,24,27H,8-11H2,(H,25,28);(H,6,7)
InChIKeyIBEMLUNXWGMWMK-UHFFFAOYSA-N
XLogP2.68
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
CID 134562200
8-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-1,4-benzoxazine-2-carboxamide
CID 134574650
N-[(3R,4S)-3-hydroxypiperidin-4-yl]benzamide
CID 15096814
1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea
CID 117235493
2-(1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
CID 70722564
N-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119679710
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 70778374
2-benzylsulfonyl-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
CID 70708699
2-chloro-3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 81461356
2,6-difluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689143
4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide
CID 145203644
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 134562187) is 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCNCC1O)C1=CN(Cc2ccccc2F)c2cccc(F)c2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IBEMLUNXWGMWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3.C2HF3O2/c22-14-5-2-1-4-13(14)11-26-12-19(29-20-15(23)6-3-7-17(20)26)21(28)25-16-8-9-24-10-18(16)27;3-2(4,5)1(6)7/h1-7,12,16,18,24,27H,8-11H2,(H,25,28);(H,6,7).
What are the key properties of 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[(2-fluorophenyl)methyl]-N-(3-hydroxypiperidin-4-yl)-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134562187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).