1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one

C25H29F3N4O3 — CID 129456461

IUPAC1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCN2CCCC2=O)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C25H29F3N4O3/c1-30(15-18-8-10-20(11-9-18)35-14-13-31-12-4-7-23(31)34)16-19(33)17-32-22-6-3-2-5-21(22)29-24(32)25(26,27)28/h2-3,5-6,8-11,19,33H,4,7,12-17H2,1H3/t19-/m1/s1
InChIKeyLXUZCNORRMVTCS-LJQANCHMSA-N
MW490.53 g/mol
LogP3.55
Rot. Bonds10

About 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 129456461) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID129456461
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCN2CCCC2=O)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C25H29F3N4O3/c1-30(15-18-8-10-20(11-9-18)35-14-13-31-12-4-7-23(31)34)16-19(33)17-32-22-6-3-2-5-21(22)29-24(32)25(26,27)28/h2-3,5-6,8-11,19,33H,4,7,12-17H2,1H3/t19-/m1/s1
InChIKeyLXUZCNORRMVTCS-LJQANCHMSA-N
XLogP3.55
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129457241
1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 132779489
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132767291
(2R)-1-[methyl-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129458634
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129459527
1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
1-[3-[4-[[(3-carbazol-9-yl-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132780840
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one (CID 129456461) is 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one is CN(Cc1ccc(OCCN2CCCC2=O)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is LXUZCNORRMVTCS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-30(15-18-8-10-20(11-9-18)35-14-13-31-12-4-7-23(31)34)16-19(33)17-32-22-6-3-2-5-21(22)29-24(32)25(26,27)28/h2-3,5-6,8-11,19,33H,4,7,12-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 490.53 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 129456461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).