(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C36H43F7N4O2 — CID 516238

IUPAC(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H43F7N4O2/c1-4-22(3)33(34(48)49)46-20-26(31(21-46)25-7-6-8-29(37)16-25)19-45-11-9-24(10-12-45)32-18-30(44-47(32)5-2)15-23-13-27(35(38,39)40)17-28(14-23)36(41,42)43/h6-8,13-14,16-18,22,24,26,31,33H,4-5,9-12,15,19-21H2,1-3H3,(H,48,49)/t22-,26+,31-,33-/m1/s1
InChIKeyWSCADJXHCWOAEO-IFMCOSRBSA-N
MW696.75 g/mol
LogP8.06
Rot. Bonds11

About (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516238) has the molecular formula C36H43F7N4O2 and a molecular weight of 696.75 g/mol. Its IUPAC name is (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516238
Molecular FormulaC36H43F7N4O2
Molecular Weight696.75 g/mol
Exact Mass696.33
IUPAC Name(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H43F7N4O2/c1-4-22(3)33(34(48)49)46-20-26(31(21-46)25-7-6-8-29(37)16-25)19-45-11-9-24(10-12-45)32-18-30(44-47(32)5-2)15-23-13-27(35(38,39)40)17-28(14-23)36(41,42)43/h6-8,13-14,16-18,22,24,26,31,33H,4-5,9-12,15,19-21H2,1-3H3,(H,48,49)/t22-,26+,31-,33-/m1/s1
InChIKeyWSCADJXHCWOAEO-IFMCOSRBSA-N
XLogP8.06
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516238) is (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is WSCADJXHCWOAEO-IFMCOSRBSA-N. The full InChI is InChI=1S/C36H43F7N4O2/c1-4-22(3)33(34(48)49)46-20-26(31(21-46)25-7-6-8-29(37)16-25)19-45-11-9-24(10-12-45)32-18-30(44-47(32)5-2)15-23-13-27(35(38,39)40)17-28(14-23)36(41,42)43/h6-8,13-14,16-18,22,24,26,31,33H,4-5,9-12,15,19-21H2,1-3H3,(H,48,49)/t22-,26+,31-,33-/m1/s1.
What are the key properties of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 696.75 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).