2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid

C32H38F3N5O3 — CID 90410206

IUPAC2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1)C(=O)O
InChIInChI=1S/C32H38F3N5O3/c1-4-31(5-2,30(41)42)19-29-36-27-11-10-26(43-21-24-14-15-38(3)37-24)18-28(27)40(29)20-22-6-8-25(9-7-22)39-16-12-23(13-17-39)32(33,34)35/h6-11,14-15,18,23H,4-5,12-13,16-17,19-21H2,1-3H3,(H,41,42)
InChIKeyANNYOROSXWARRJ-UHFFFAOYSA-N
MW597.68 g/mol
LogP6.61
Rot. Bonds11

About 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid

2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid (PubChem CID 90410206) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid
PubChem CID90410206
Molecular FormulaC32H38F3N5O3
Molecular Weight597.68 g/mol
Exact Mass597.29
IUPAC Name2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1)C(=O)O
InChIInChI=1S/C32H38F3N5O3/c1-4-31(5-2,30(41)42)19-29-36-27-11-10-26(43-21-24-14-15-38(3)37-24)18-28(27)40(29)20-22-6-8-25(9-7-22)39-16-12-23(13-17-39)32(33,34)35/h6-11,14-15,18,23H,4-5,12-13,16-17,19-21H2,1-3H3,(H,41,42)
InChIKeyANNYOROSXWARRJ-UHFFFAOYSA-N
XLogP6.61
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid (CID 90410206) is 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid is CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
The InChIKey is ANNYOROSXWARRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O3/c1-4-31(5-2,30(41)42)19-29-36-27-11-10-26(43-21-24-14-15-38(3)37-24)18-28(27)40(29)20-22-6-8-25(9-7-22)39-16-12-23(13-17-39)32(33,34)35/h6-11,14-15,18,23H,4-5,12-13,16-17,19-21H2,1-3H3,(H,41,42).
What are the key properties of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid has a molecular weight of 597.68 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid is sourced from PubChem (CID 90410206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).