4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C23H19ClF3N3O4 — CID 58600805

IUPAC4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncc(CO)cc1Cl
InChIInChI=1S/C23H19ClF3N3O4/c24-18-10-14(12-31)11-28-21(18)30-8-9-33-20-17(2-1-3-19(20)30)22(32)29-15-4-6-16(7-5-15)34-13-23(25,26)27/h1-7,10-11,31H,8-9,12-13H2,(H,29,32)
InChIKeyDBDANUGQTHFULH-UHFFFAOYSA-N
MW493.87 g/mol
LogP4.95
Rot. Bonds6

About 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600805) has the molecular formula C23H19ClF3N3O4 and a molecular weight of 493.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600805
Molecular FormulaC23H19ClF3N3O4
Molecular Weight493.87 g/mol
Exact Mass493.10
IUPAC Name4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncc(CO)cc1Cl
InChIInChI=1S/C23H19ClF3N3O4/c24-18-10-14(12-31)11-28-21(18)30-8-9-33-20-17(2-1-3-19(20)30)22(32)29-15-4-6-16(7-5-15)34-13-23(25,26)27/h1-7,10-11,31H,8-9,12-13H2,(H,29,32)
InChIKeyDBDANUGQTHFULH-UHFFFAOYSA-N
XLogP4.95
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600990
N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600965
4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 143166366
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662677
4-(3-chloro-2-pyridinyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503628
1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate
CID 67072044
4-(3-chloro-2-pyridinyl)-N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11583759
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11705165
4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600740
4-(5-methyl-2-pyridinyl)-N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11596544
N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600848

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600805) is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncc(CO)cc1Cl.
What is the InChIKey of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is DBDANUGQTHFULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4/c24-18-10-14(12-31)11-28-21(18)30-8-9-33-20-17(2-1-3-19(20)30)22(32)29-15-4-6-16(7-5-15)34-13-23(25,26)27/h1-7,10-11,31H,8-9,12-13H2,(H,29,32).
What are the key properties of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 493.87 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).