4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H20ClF3N2O4 — CID 58600940

IUPAC4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(O)C1COc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cccc2N1c1ccccc1Cl
InChIInChI=1S/C24H20ClF3N2O4/c1-14(31)21-13-33-22-17(5-4-8-20(22)30(21)19-7-3-2-6-18(19)25)23(32)29-15-9-11-16(12-10-15)34-24(26,27)28/h2-12,14,21,31H,13H2,1H3,(H,29,32)
InChIKeyKYXYFUWVNLZCOA-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.77
Rot. Bonds5

About 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600940) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600940
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC Name4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(O)C1COc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cccc2N1c1ccccc1Cl
InChIInChI=1S/C24H20ClF3N2O4/c1-14(31)21-13-33-22-17(5-4-8-20(22)30(21)19-7-3-2-6-18(19)25)23(32)29-15-9-11-16(12-10-15)34-24(26,27)28/h2-12,14,21,31H,13H2,1H3,(H,29,32)
InChIKeyKYXYFUWVNLZCOA-UHFFFAOYSA-N
XLogP5.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 58600769
(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956
(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600890
5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide
CID 157290768
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67373745
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601006
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
3-[(2-chlorobenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 16817556
(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600882
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 174743055

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600940) is 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(O)C1COc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cccc2N1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is KYXYFUWVNLZCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4/c1-14(31)21-13-33-22-17(5-4-8-20(22)30(21)19-7-3-2-6-18(19)25)23(32)29-15-9-11-16(12-10-15)34-24(26,27)28/h2-12,14,21,31H,13H2,1H3,(H,29,32).
What are the key properties of 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 492.88 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).