4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H17ClF3N3O2 — CID 11546824

IUPAC4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C22H17ClF3N3O2/c23-17-4-2-10-27-20(17)29-11-12-31-19-16(3-1-5-18(19)29)21(30)28-13-14-6-8-15(9-7-14)22(24,25)26/h1-10H,11-13H2,(H,28,30)
InChIKeyGKBSVCOTGZUWPI-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.21
Rot. Bonds4

About 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11546824) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11546824
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C22H17ClF3N3O2/c23-17-4-2-10-27-20(17)29-11-12-31-19-16(3-1-5-18(19)29)21(30)28-13-14-6-8-15(9-7-14)22(24,25)26/h1-10H,11-13H2,(H,28,30)
InChIKeyGKBSVCOTGZUWPI-UHFFFAOYSA-N
XLogP5.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11546824) is 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc2c1OCCN2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is GKBSVCOTGZUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-17-4-2-10-27-20(17)29-11-12-31-19-16(3-1-5-18(19)29)21(30)28-13-14-6-8-15(9-7-14)22(24,25)26/h1-10H,11-13H2,(H,28,30).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 447.84 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11546824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).