(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid

C27H34F2N2O3 — CID 71451391

IUPAC(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIInChI=1S/C27H34F2N2O3/c1-19-16-23(29)6-7-26(19)34-24-10-12-30(13-11-24)18-21-8-14-31(15-9-21)25(27(32)33)17-20-2-4-22(28)5-3-20/h2-7,16,21,24-25H,8-15,17-18H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyCWXOTCCLEKNUJY-VWLOTQADSA-N
MW472.58 g/mol
LogP4.52
Rot. Bonds8

About (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 71451391) has the molecular formula C27H34F2N2O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID71451391
Molecular FormulaC27H34F2N2O3
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIInChI=1S/C27H34F2N2O3/c1-19-16-23(29)6-7-26(19)34-24-10-12-30(13-11-24)18-21-8-14-31(15-9-21)25(27(32)33)17-20-2-4-22(28)5-3-20/h2-7,16,21,24-25H,8-15,17-18H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyCWXOTCCLEKNUJY-VWLOTQADSA-N
XLogP4.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 71451391) is (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CWXOTCCLEKNUJY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34F2N2O3/c1-19-16-23(29)6-7-26(19)34-24-10-12-30(13-11-24)18-21-8-14-31(15-9-21)25(27(32)33)17-20-2-4-22(28)5-3-20/h2-7,16,21,24-25H,8-15,17-18H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 472.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 71451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).