N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

C16H16F3N3O3 — CID 154794120

IUPACN-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESO=C(Nc1cccc2c(=O)[nH]ccc12)C1COCCN1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)9-22-6-7-25-8-13(22)15(24)21-12-3-1-2-11-10(12)4-5-20-14(11)23/h1-5,13H,6-9H2,(H,20,23)(H,21,24)
InChIKeyNTBJJULNACFYSU-UHFFFAOYSA-N
MW355.32 g/mol
LogP1.73
Rot. Bonds3

About N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 154794120) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound NameN-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID154794120
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC NameN-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESO=C(Nc1cccc2c(=O)[nH]ccc12)C1COCCN1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)9-22-6-7-25-8-13(22)15(24)21-12-3-1-2-11-10(12)4-5-20-14(11)23/h1-5,13H,6-9H2,(H,20,23)(H,21,24)
InChIKeyNTBJJULNACFYSU-UHFFFAOYSA-N
XLogP1.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-pyridin-2-yl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 126801081
(3R)-N-(2-anilino-2-oxoethyl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124844817
N-(4-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 126810442
(3S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124842240
2,2-dimethyl-N-(1-oxo-2H-isoquinolin-5-yl)propanamide
CID 52936895
(3R)-N-(2-methyl-1,3-benzoxazol-6-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124851972
(3R)-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124726723
5-fluoro-N-(1-oxo-2H-isoquinolin-5-yl)-2,3-dihydroindole-1-carboxamide
CID 167909360
(3R)-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124854101
(E)-3-cyclobutyl-N-(1-oxo-2H-isoquinolin-5-yl)prop-2-enamide
CID 166236276
3-methyl-N-(1-oxo-2H-isoquinolin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167945675
4-methyl-N-(1-oxo-2H-isoquinolin-5-yl)benzamide
CID 52936781

Frequently Asked Questions

What is the IUPAC name of N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 154794120) is N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is O=C(Nc1cccc2c(=O)[nH]ccc12)C1COCCN1CC(F)(F)F.
What is the InChIKey of N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is NTBJJULNACFYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)9-22-6-7-25-8-13(22)15(24)21-12-3-1-2-11-10(12)4-5-20-14(11)23/h1-5,13H,6-9H2,(H,20,23)(H,21,24).
What are the key properties of N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 355.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 154794120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).