N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide

C19H19BF3N3O4 — CID 90330392

IUPACN-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OCC2)c1cnc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C19H19BF3N3O4/c21-19(22,23)15-10-17(26-4-7-29-8-5-26)24-11-14(15)18(27)25-13-2-1-12-3-6-30-20(28)16(12)9-13/h1-2,9-11,28H,3-8H2,(H,25,27)
InChIKeyLAIHLNASLRIDRV-UHFFFAOYSA-N
MW421.18 g/mol
LogP1.45
Rot. Bonds3

About N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide

N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 90330392) has the molecular formula C19H19BF3N3O4 and a molecular weight of 421.18 g/mol. Its IUPAC name is N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID90330392
Molecular FormulaC19H19BF3N3O4
Molecular Weight421.18 g/mol
Exact Mass421.14
IUPAC NameN-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OCC2)c1cnc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C19H19BF3N3O4/c21-19(22,23)15-10-17(26-4-7-29-8-5-26)24-11-14(15)18(27)25-13-2-1-12-3-6-30-20(28)16(12)9-13/h1-2,9-11,28H,3-8H2,(H,25,27)
InChIKeyLAIHLNASLRIDRV-UHFFFAOYSA-N
XLogP1.45
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)pyridine-3-carboxamide
CID 90330386
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 51324941
2,5-dimethyl-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-3-carboxamide
CID 18158652
N-(3,4-dimethylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17424831
5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
CID 46193907
N-(3,4-diaminophenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 86248826
2-amino-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 119946355
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278398
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 46968940
5-bromo-2-chloro-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 34442516
N-(3-chloro-4-fluorophenyl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504421
N-(4-tert-butylphenyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109343498

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide (CID 90330392) is N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)B(O)OCC2)c1cnc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LAIHLNASLRIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF3N3O4/c21-19(22,23)15-10-17(26-4-7-29-8-5-26)24-11-14(15)18(27)25-13-2-1-12-3-6-30-20(28)16(12)9-13/h1-2,9-11,28H,3-8H2,(H,25,27).
What are the key properties of N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide?
N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 421.18 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-6-morpholin-4-yl-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 90330392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).