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

C22H21F3N4O4 — CID 126688400

IUPACN-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)15-5-1-4-14(12-15)19(31)27-20-26-17-13-16(28-9-3-11-33-21(28)32)6-7-18(17)29(20)8-2-10-30/h1,4-7,12-13,30H,2-3,8-11H2,(H,26,27,31)
InChIKeyWIVQUBKSMSMAMQ-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.04
Rot. Bonds6

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

N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688400) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688400
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)15-5-1-4-14(12-15)19(31)27-20-26-17-13-16(28-9-3-11-33-21(28)32)6-7-18(17)29(20)8-2-10-30/h1,4-7,12-13,30H,2-3,8-11H2,(H,26,27,31)
InChIKeyWIVQUBKSMSMAMQ-UHFFFAOYSA-N
XLogP4.04
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688400) is N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WIVQUBKSMSMAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)15-5-1-4-14(12-15)19(31)27-20-26-17-13-16(28-9-3-11-33-21(28)32)6-7-18(17)29(20)8-2-10-30/h1,4-7,12-13,30H,2-3,8-11H2,(H,26,27,31).
What are the key properties of N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 462.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).