1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C31H38F4N2O2 — CID 512895

IUPAC1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCC1
InChIInChI=1S/C31H38F4N2O2/c32-26-7-5-25(6-8-26)31(34,35)14-9-22-10-15-36(16-11-22)18-24-19-37(21-30(29(38)39)12-2-13-30)20-28(24)23-3-1-4-27(33)17-23/h1,3-8,17,22,24,28H,2,9-16,18-21H2,(H,38,39)/t24-,28+/m0/s1
InChIKeyCMUYJHMNBHURLU-RBJSKKJNSA-N
MW546.65 g/mol
LogP6.52
Rot. Bonds10

About 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 512895) has the molecular formula C31H38F4N2O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID512895
Molecular FormulaC31H38F4N2O2
Molecular Weight546.65 g/mol
Exact Mass546.29
IUPAC Name1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCC1
InChIInChI=1S/C31H38F4N2O2/c32-26-7-5-25(6-8-26)31(34,35)14-9-22-10-15-36(16-11-22)18-24-19-37(21-30(29(38)39)12-2-13-30)20-28(24)23-3-1-4-27(33)17-23/h1,3-8,17,22,24,28H,2,9-16,18-21H2,(H,38,39)/t24-,28+/m0/s1
InChIKeyCMUYJHMNBHURLU-RBJSKKJNSA-N
XLogP6.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 512895) is 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCC1.
What is the InChIKey of 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is CMUYJHMNBHURLU-RBJSKKJNSA-N. The full InChI is InChI=1S/C31H38F4N2O2/c32-26-7-5-25(6-8-26)31(34,35)14-9-22-10-15-36(16-11-22)18-24-19-37(21-30(29(38)39)12-2-13-30)20-28(24)23-3-1-4-27(33)17-23/h1,3-8,17,22,24,28H,2,9-16,18-21H2,(H,38,39)/t24-,28+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 512895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).