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

C30H38F4N2O2 — CID 512892

IUPAC3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O
InChIInChI=1S/C30H38F4N2O2/c1-29(2,28(37)38)20-36-18-23(27(19-36)22-4-3-5-26(32)16-22)17-35-14-11-21(12-15-35)10-13-30(33,34)24-6-8-25(31)9-7-24/h3-9,16,21,23,27H,10-15,17-20H2,1-2H3,(H,37,38)/t23-,27+/m0/s1
InChIKeyXGSGISINPURWEC-WNCULLNHSA-N
MW534.64 g/mol
LogP6.38
Rot. Bonds10

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

3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 512892) has the molecular formula C30H38F4N2O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID512892
Molecular FormulaC30H38F4N2O2
Molecular Weight534.64 g/mol
Exact Mass534.29
IUPAC Name3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O
InChIInChI=1S/C30H38F4N2O2/c1-29(2,28(37)38)20-36-18-23(27(19-36)22-4-3-5-26(32)16-22)17-35-14-11-21(12-15-35)10-13-30(33,34)24-6-8-25(31)9-7-24/h3-9,16,21,23,27H,10-15,17-20H2,1-2H3,(H,37,38)/t23-,27+/m0/s1
InChIKeyXGSGISINPURWEC-WNCULLNHSA-N
XLogP6.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid (CID 512892) is 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O.
What is the InChIKey of 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is XGSGISINPURWEC-WNCULLNHSA-N. The full InChI is InChI=1S/C30H38F4N2O2/c1-29(2,28(37)38)20-36-18-23(27(19-36)22-4-3-5-26(32)16-22)17-35-14-11-21(12-15-35)10-13-30(33,34)24-6-8-25(31)9-7-24/h3-9,16,21,23,27H,10-15,17-20H2,1-2H3,(H,37,38)/t23-,27+/m0/s1.
What are the key properties of 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 534.64 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).