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

C28H35Cl2FN2O3 — CID 66615627

IUPAC(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H35Cl2FN2O3/c1-19-25(8-7-24(29)26(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)28(2,27(34)35)17-20-3-5-22(31)6-4-20/h3-8,21,23H,9-18H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyAYPGYVOWMUSFPT-NDEPHWFRSA-N
MW537.50 g/mol
LogP6.08
Rot. Bonds8

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

(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 66615627) has the molecular formula C28H35Cl2FN2O3 and a molecular weight of 537.50 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)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID66615627
Molecular FormulaC28H35Cl2FN2O3
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H35Cl2FN2O3/c1-19-25(8-7-24(29)26(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)28(2,27(34)35)17-20-3-5-22(31)6-4-20/h3-8,21,23H,9-18H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyAYPGYVOWMUSFPT-NDEPHWFRSA-N
XLogP6.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[[4-(3,4-dichloro-2-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 66615685
(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 71456722
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
methyl 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoate
CID 66615722
benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87075453
(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 71072060
benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 86622716
methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87762824
(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
CID 71072067
methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 71072053
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 69348039
2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615700

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)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 66615627) is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic 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)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid is Cc1c(OC2CCN(CC3CCN([C@@](C)(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)-2-methylpropanoic acid?
The InChIKey is AYPGYVOWMUSFPT-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35Cl2FN2O3/c1-19-25(8-7-24(29)26(19)30)36-23-11-13-32(14-12-23)18-21-9-15-33(16-10-21)28(2,27(34)35)17-20-3-5-22(31)6-4-20/h3-8,21,23H,9-18H2,1-2H3,(H,34,35)/t28-/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)-2-methylpropanoic acid?
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 537.50 g/mol, XLogP of 6.08, 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)-2-methylpropanoic acid is sourced from PubChem (CID 66615627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).