N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C20H26F3N3O3 — CID 122498092

IUPACN-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3cc(C(F)(F)F)ccc3n2C)CC1
InChIInChI=1S/C20H26F3N3O3/c1-12(24-13(2)27)11-28-15-5-7-16(8-6-15)29-19-25-17-10-14(20(21,22)23)4-9-18(17)26(19)3/h4,9-10,12,15-16H,5-8,11H2,1-3H3,(H,24,27)/t12-,15?,16?/m0/s1
InChIKeyOALUTIVDPIREKO-JQRITLKVSA-N
MW413.44 g/mol
LogP3.82
Rot. Bonds6

About N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498092) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122498092
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC NameN-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3cc(C(F)(F)F)ccc3n2C)CC1
InChIInChI=1S/C20H26F3N3O3/c1-12(24-13(2)27)11-28-15-5-7-16(8-6-15)29-19-25-17-10-14(20(21,22)23)4-9-18(17)26(19)3/h4,9-10,12,15-16H,5-8,11H2,1-3H3,(H,24,27)/t12-,15?,16?/m0/s1
InChIKeyOALUTIVDPIREKO-JQRITLKVSA-N
XLogP3.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122498092) is N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cc(C(F)(F)F)ccc3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is OALUTIVDPIREKO-JQRITLKVSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-12(24-13(2)27)11-28-15-5-7-16(8-6-15)29-19-25-17-10-14(20(21,22)23)4-9-18(17)26(19)3/h4,9-10,12,15-16H,5-8,11H2,1-3H3,(H,24,27)/t12-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 413.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).