3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid

C33H42F4N2O2 — CID 21180598

IUPAC3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(C1CCC1)C(C(=O)O)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C33H42F4N2O2/c1-22(24-4-2-5-24)31(32(40)41)39-20-26(30(21-39)25-6-3-7-29(35)18-25)19-38-16-13-23(14-17-38)12-15-33(36,37)27-8-10-28(34)11-9-27/h3,6-11,18,22-24,26,30-31H,2,4-5,12-17,19-21H2,1H3,(H,40,41)
InChIKeyLEEBVFXTOGEYPC-UHFFFAOYSA-N
MW574.70 g/mol
LogP7.15
Rot. Bonds11

About 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid

3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 21180598) has the molecular formula C33H42F4N2O2 and a molecular weight of 574.70 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
PubChem CID21180598
Molecular FormulaC33H42F4N2O2
Molecular Weight574.70 g/mol
Exact Mass574.32
IUPAC Name3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(C1CCC1)C(C(=O)O)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C33H42F4N2O2/c1-22(24-4-2-5-24)31(32(40)41)39-20-26(30(21-39)25-6-3-7-29(35)18-25)19-38-16-13-23(14-17-38)12-15-33(36,37)27-8-10-28(34)11-9-27/h3,6-11,18,22-24,26,30-31H,2,4-5,12-17,19-21H2,1H3,(H,40,41)
InChIKeyLEEBVFXTOGEYPC-UHFFFAOYSA-N
XLogP7.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid (CID 21180598) is 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid is CC(C1CCC1)C(C(=O)O)N1CC(CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is LEEBVFXTOGEYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F4N2O2/c1-22(24-4-2-5-24)31(32(40)41)39-20-26(30(21-39)25-6-3-7-29(35)18-25)19-38-16-13-23(14-17-38)12-15-33(36,37)27-8-10-28(34)11-9-27/h3,6-11,18,22-24,26,30-31H,2,4-5,12-17,19-21H2,1H3,(H,40,41).
What are the key properties of 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid?
3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 574.70 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 21180598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).