N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H23F3N4O4 — CID 126710073

IUPACN-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H]1[C@@H](CO)[C@@H]1n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C24H23F3N4O4/c1-13-17(12-32)20(13)31-19-7-6-16(30-8-3-9-35-23(30)34)11-18(19)28-22(31)29-21(33)14-4-2-5-15(10-14)24(25,26)27/h2,4-7,10-11,13,17,20,32H,3,8-9,12H2,1H3,(H,28,29,33)/t13-,17-,20-/m1/s1
InChIKeyJRWVILMNZUUSGK-YXKFXFPPSA-N
MW488.47 g/mol
LogP4.45
Rot. Bonds5

About N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126710073) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126710073
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H]1[C@@H](CO)[C@@H]1n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C24H23F3N4O4/c1-13-17(12-32)20(13)31-19-7-6-16(30-8-3-9-35-23(30)34)11-18(19)28-22(31)29-21(33)14-4-2-5-15(10-14)24(25,26)27/h2,4-7,10-11,13,17,20,32H,3,8-9,12H2,1H3,(H,28,29,33)/t13-,17-,20-/m1/s1
InChIKeyJRWVILMNZUUSGK-YXKFXFPPSA-N
XLogP4.45
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126710073) is N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C[C@@H]1[C@@H](CO)[C@@H]1n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JRWVILMNZUUSGK-YXKFXFPPSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-13-17(12-32)20(13)31-19-7-6-16(30-8-3-9-35-23(30)34)11-18(19)28-22(31)29-21(33)14-4-2-5-15(10-14)24(25,26)27/h2,4-7,10-11,13,17,20,32H,3,8-9,12H2,1H3,(H,28,29,33)/t13-,17-,20-/m1/s1.
What are the key properties of N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 488.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,2R,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126710073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).