methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate

C18H18F5N3O3 — CID 156774236

IUPACmethyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](n3cnc(C(F)(F)F)c3)C[C@H]2COC(F)F)cc1
InChIInChI=1S/C18H18F5N3O3/c1-28-16(27)11-2-4-12(5-3-11)26-7-13(6-14(26)9-29-17(19)20)25-8-15(24-10-25)18(21,22)23/h2-5,8,10,13-14,17H,6-7,9H2,1H3/t13-,14-/m0/s1
InChIKeyMAMFBJBPDRAVBG-KBPBESRZSA-N
MW419.35 g/mol
LogP3.75
Rot. Bonds6

About methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate

methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate (PubChem CID 156774236) has the molecular formula C18H18F5N3O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate
PubChem CID156774236
Molecular FormulaC18H18F5N3O3
Molecular Weight419.35 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](n3cnc(C(F)(F)F)c3)C[C@H]2COC(F)F)cc1
InChIInChI=1S/C18H18F5N3O3/c1-28-16(27)11-2-4-12(5-3-11)26-7-13(6-14(26)9-29-17(19)20)25-8-15(24-10-25)18(21,22)23/h2-5,8,10,13-14,17H,6-7,9H2,1H3/t13-,14-/m0/s1
InChIKeyMAMFBJBPDRAVBG-KBPBESRZSA-N
XLogP3.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
CID 156774136
methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694702
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774066
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
CID 174046580
CID 174046580
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid
CID 166644446
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
CID 86876273

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate (CID 156774236) is methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C[C@@H](n3cnc(C(F)(F)F)c3)C[C@H]2COC(F)F)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate?
The InChIKey is MAMFBJBPDRAVBG-KBPBESRZSA-N. The full InChI is InChI=1S/C18H18F5N3O3/c1-28-16(27)11-2-4-12(5-3-11)26-7-13(6-14(26)9-29-17(19)20)25-8-15(24-10-25)18(21,22)23/h2-5,8,10,13-14,17H,6-7,9H2,1H3/t13-,14-/m0/s1.
What are the key properties of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate?
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate has a molecular weight of 419.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 156774236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).