N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C23H26F3N5O4 — CID 70106939

IUPACN-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOC(C)CNC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O4/c1-14(34-2)11-27-20(32)17-12-28-21(29-19(17)23(24,25)26)30-9-7-16(8-10-30)31-18-6-4-3-5-15(18)13-35-22(31)33/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,27,32)
InChIKeyAARJVFAAXFHMIV-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.39
Rot. Bonds6

About N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 70106939) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID70106939
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC NameN-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOC(C)CNC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O4/c1-14(34-2)11-27-20(32)17-12-28-21(29-19(17)23(24,25)26)30-9-7-16(8-10-30)31-18-6-4-3-5-15(18)13-35-22(31)33/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,27,32)
InChIKeyAARJVFAAXFHMIV-UHFFFAOYSA-N
XLogP3.39
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59042566
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 22644630
2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 139951733
tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate
CID 142069755
1-[1-[2-[2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840433
1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 19690949
[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
CID 174419009
1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840434
3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069796
methyl 3-hydroxy-2-[[3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]propanoate
CID 10163850
N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10208373
5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen
CID 161182798

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 70106939) is N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is COC(C)CNC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F.
What is the InChIKey of N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is AARJVFAAXFHMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-14(34-2)11-27-20(32)17-12-28-21(29-19(17)23(24,25)26)30-9-7-16(8-10-30)31-18-6-4-3-5-15(18)13-35-22(31)33/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,27,32).
What are the key properties of N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 70106939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).