4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H20F3N5O2 — CID 118124057

IUPAC4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)18-8-11-23(29-14-18)31-24(34)22-16-32(20-4-1-2-5-21(20)35-22)15-17-6-9-19(10-7-17)33-13-3-12-30-33/h1-14,22H,15-16H2,(H,29,31,34)
InChIKeyIDVSJRSZHJOSKX-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.69
Rot. Bonds5

About 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124057) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124057
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)18-8-11-23(29-14-18)31-24(34)22-16-32(20-4-1-2-5-21(20)35-22)15-17-6-9-19(10-7-17)33-13-3-12-30-33/h1-14,22H,15-16H2,(H,29,31,34)
InChIKeyIDVSJRSZHJOSKX-UHFFFAOYSA-N
XLogP4.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124057) is 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IDVSJRSZHJOSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)18-8-11-23(29-14-18)31-24(34)22-16-32(20-4-1-2-5-21(20)35-22)15-17-6-9-19(10-7-17)33-13-3-12-30-33/h1-14,22H,15-16H2,(H,29,31,34).
What are the key properties of 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).