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

C26H32ClFN2O3 — CID 71451390

IUPAC(2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C26H32ClFN2O3/c27-21-3-7-23(8-4-21)33-24-11-13-29(14-12-24)18-20-9-15-30(16-10-20)25(26(31)32)17-19-1-5-22(28)6-2-19/h1-8,20,24-25H,9-18H2,(H,31,32)/t25-/m0/s1
InChIKeyBATQCPTUBUKUDO-VWLOTQADSA-N
MW475.00 g/mol
LogP4.73
Rot. Bonds8

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

(2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 71451390) has the molecular formula C26H32ClFN2O3 and a molecular weight of 475.00 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID71451390
Molecular FormulaC26H32ClFN2O3
Molecular Weight475.00 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C26H32ClFN2O3/c27-21-3-7-23(8-4-21)33-24-11-13-29(14-12-24)18-20-9-15-30(16-10-20)25(26(31)32)17-19-1-5-22(28)6-2-19/h1-8,20,24-25H,9-18H2,(H,31,32)/t25-/m0/s1
InChIKeyBATQCPTUBUKUDO-VWLOTQADSA-N
XLogP4.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.73
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-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 71451390) is (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is BATQCPTUBUKUDO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32ClFN2O3/c27-21-3-7-23(8-4-21)33-24-11-13-29(14-12-24)18-20-9-15-30(16-10-20)25(26(31)32)17-19-1-5-22(28)6-2-19/h1-8,20,24-25H,9-18H2,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[4-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 475.00 g/mol, XLogP of 4.73, 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-chlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 71451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).