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

C24H28F3N5O4 — CID 59042566

IUPACN-[(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
SMILESCC(C)[C@H](CO)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O4/c1-14(2)18(12-33)29-21(34)17-11-28-22(30-20(17)24(25,26)27)31-9-7-16(8-10-31)32-19-6-4-3-5-15(19)13-36-23(32)35/h3-6,11,14,16,18,33H,7-10,12-13H2,1-2H3,(H,29,34)/t18-/m0/s1
InChIKeyBIQNPVKPXMGLEY-SFHVURJKSA-N
MW507.51 g/mol
LogP3.37
Rot. Bonds6

About 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

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 (PubChem CID 59042566) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID59042566
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC NameN-[(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
SMILESCC(C)[C@H](CO)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O4/c1-14(2)18(12-33)29-21(34)17-11-28-22(30-20(17)24(25,26)27)31-9-7-16(8-10-31)32-19-6-4-3-5-15(19)13-36-23(32)35/h3-6,11,14,16,18,33H,7-10,12-13H2,1-2H3,(H,29,34)/t18-/m0/s1
InChIKeyBIQNPVKPXMGLEY-SFHVURJKSA-N
XLogP3.37
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(2-methoxypropyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 70106939
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
3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069796
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10278426
3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069756
methyl 3-hydroxy-2-[[3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]propanoate
CID 10163850
2-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-5-chloro-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 175240903
[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
CID 174419009
[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium
CID 142069739
1-[1-[2-[2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840433
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](CO)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BIQNPVKPXMGLEY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-14(2)18(12-33)29-21(34)17-11-28-22(30-20(17)24(25,26)27)31-9-7-16(8-10-31)32-19-6-4-3-5-15(19)13-36-23(32)35/h3-6,11,14,16,18,33H,7-10,12-13H2,1-2H3,(H,29,34)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 507.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59042566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).