4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H21F3N4O3 — CID 118124169

IUPAC4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)20(30)12-26-21(31)19-14-28(17-4-1-2-5-18(17)32-19)13-15-6-8-16(9-7-15)29-11-3-10-27-29/h1-11,19-20,30H,12-14H2,(H,26,31)
InChIKeyCTUIYDCKYYFCAL-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.68
Rot. Bonds6

About 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124169) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124169
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)20(30)12-26-21(31)19-14-28(17-4-1-2-5-18(17)32-19)13-15-6-8-16(9-7-15)29-11-3-10-27-29/h1-11,19-20,30H,12-14H2,(H,26,31)
InChIKeyCTUIYDCKYYFCAL-UHFFFAOYSA-N
XLogP2.68
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124169) is 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCC(O)C(F)(F)F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CTUIYDCKYYFCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)20(30)12-26-21(31)19-14-28(17-4-1-2-5-18(17)32-19)13-15-6-8-16(9-7-15)29-11-3-10-27-29/h1-11,19-20,30H,12-14H2,(H,26,31).
What are the key properties of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazol-1-ylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).