(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C20H18F4N4O2 — CID 75410447

IUPAC(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H18F4N4O2/c21-14-9-28(19(29)25-13-5-3-4-12(8-13)20(22,23)24)10-17(14)30-11-18-26-15-6-1-2-7-16(15)27-18/h1-8,14,17H,9-11H2,(H,25,29)(H,26,27)/t14-,17+/m1/s1
InChIKeyZLLUMBAEIVGBCC-PBHICJAKSA-N
MW422.38 g/mol
LogP4.35
Rot. Bonds4

About (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 75410447) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID75410447
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H18F4N4O2/c21-14-9-28(19(29)25-13-5-3-4-12(8-13)20(22,23)24)10-17(14)30-11-18-26-15-6-1-2-7-16(15)27-18/h1-8,14,17H,9-11H2,(H,25,29)(H,26,27)/t14-,17+/m1/s1
InChIKeyZLLUMBAEIVGBCC-PBHICJAKSA-N
XLogP4.35
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-[5-(4-Fluorophenyl)-1H-benzimidazol-2-yl]-3-phenyl-1-oxa-3,8-diazaspiro-[4.5]decan-2-one
CID 25071620
3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 25071931
1,2-Bis-(5-methyl-1H-benzoimidazol-2-yl)-ethane-1,2-diol
CID 653921
2-(1H-benzimidazol-2-ylthio)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]acetamide
CID 2234072
(2R)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]morpholine
CID 57402315
N-(6-(2-(3-(3-(trifluoromethyl)phenyl)ureido)ethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 11418292
4-(1H-benzimidazol-2-ylmethyl)-2-(2-phenylethyl)morpholine
CID 19964406
8-(1H-Benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 25022356
8-(5-Fluoro-1h-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 25071930
3-Phenyl-8-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro-[4.5]decan-2-one
CID 25072242
3-(6-fluoro-2-pyridinyl)-8-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 25074110
2-(5-(2-(Trifluoromethyl)phenyl)-1H-benzimidazol-2-yl)-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 45275648

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 75410447) is (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1.
What is the InChIKey of (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is ZLLUMBAEIVGBCC-PBHICJAKSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c21-14-9-28(19(29)25-13-5-3-4-12(8-13)20(22,23)24)10-17(14)30-11-18-26-15-6-1-2-7-16(15)27-18/h1-8,14,17H,9-11H2,(H,25,29)(H,26,27)/t14-,17+/m1/s1.
What are the key properties of (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 422.38 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 75410447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).