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

C26H31Cl2FN2O3 — CID 71072057

IUPAC(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H31Cl2FN2O3/c27-23-5-4-22(16-24(23)28)34-21-8-10-30(11-9-21)17-18-6-12-31(13-7-18)25(26(32)33)15-19-2-1-3-20(29)14-19/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,32,33)/t25-/m0/s1
InChIKeyMANRLQSCJCTMOZ-VWLOTQADSA-N
MW509.45 g/mol
LogP5.38
Rot. Bonds8

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

(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 71072057) has the molecular formula C26H31Cl2FN2O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid
PubChem CID71072057
Molecular FormulaC26H31Cl2FN2O3
Molecular Weight509.45 g/mol
Exact Mass508.17
IUPAC Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H31Cl2FN2O3/c27-23-5-4-22(16-24(23)28)34-21-8-10-30(11-9-21)17-18-6-12-31(13-7-18)25(26(32)33)15-19-2-1-3-20(29)14-19/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,32,33)/t25-/m0/s1
InChIKeyMANRLQSCJCTMOZ-VWLOTQADSA-N
XLogP5.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.38
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-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid (CID 71072057) is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is MANRLQSCJCTMOZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O3/c27-23-5-4-22(16-24(23)28)34-21-8-10-30(11-9-21)17-18-6-12-31(13-7-18)25(26(32)33)15-19-2-1-3-20(29)14-19/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid?
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 509.45 g/mol, XLogP of 5.38, 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-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 71072057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).