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

C27H33Cl2FN2O3 — CID 12001832

IUPAC(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C27H33Cl2FN2O3/c1-18-25(7-6-23(28)26(18)29)35-22-10-12-31(13-11-22)17-20-8-14-32(15-9-20)24(27(33)34)16-19-2-4-21(30)5-3-19/h2-7,20,22,24H,8-17H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyWKNWCTUFTMDACE-DEOSSOPVSA-N
MW523.48 g/mol
LogP5.69
Rot. Bonds8

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

(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 12001832) has the molecular formula C27H33Cl2FN2O3 and a molecular weight of 523.48 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID12001832
Molecular FormulaC27H33Cl2FN2O3
Molecular Weight523.48 g/mol
Exact Mass522.19
IUPAC Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C27H33Cl2FN2O3/c1-18-25(7-6-23(28)26(18)29)35-22-10-12-31(13-11-22)17-20-8-14-32(15-9-20)24(27(33)34)16-19-2-4-21(30)5-3-19/h2-7,20,22,24H,8-17H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyWKNWCTUFTMDACE-DEOSSOPVSA-N
XLogP5.69
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.69
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-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 12001832) is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is WKNWCTUFTMDACE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O3/c1-18-25(7-6-23(28)26(18)29)35-22-10-12-31(13-11-22)17-20-8-14-32(15-9-20)24(27(33)34)16-19-2-4-21(30)5-3-19/h2-7,20,22,24H,8-17H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 523.48 g/mol, XLogP of 5.69, 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-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 12001832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).