(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

C28H34ClN3O3 — CID 66615672

IUPAC(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl
InChIInChI=1S/C28H34ClN3O3/c1-20-26(8-7-23(18-30)27(20)29)35-24-11-13-31(14-12-24)19-22-9-15-32(16-10-22)25(28(33)34)17-21-5-3-2-4-6-21/h2-8,22,24-25H,9-17,19H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyRDMPBTCLSDUNMU-VWLOTQADSA-N
MW496.05 g/mol
LogP4.77
Rot. Bonds8

About (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 66615672) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
PubChem CID66615672
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl
InChIInChI=1S/C28H34ClN3O3/c1-20-26(8-7-23(18-30)27(20)29)35-24-11-13-31(14-12-24)19-22-9-15-32(16-10-22)25(28(33)34)17-21-5-3-2-4-6-21/h2-8,22,24-25H,9-17,19H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyRDMPBTCLSDUNMU-VWLOTQADSA-N
XLogP4.77
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615700
(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 71072060
(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
CID 71072067
2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68930022
2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68931692
methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 71072053
benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87075453
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 69348039
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
CID 166111908
benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 86622716
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-methoxybenzamide;(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid;3-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]benzoic acid;molecular hydrogen
CID 160790714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 66615672) is (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl.
What is the InChIKey of (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is RDMPBTCLSDUNMU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-20-26(8-7-23(18-30)27(20)29)35-24-11-13-31(14-12-24)19-22-9-15-32(16-10-22)25(28(33)34)17-21-5-3-2-4-6-21/h2-8,22,24-25H,9-17,19H2,1H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 496.05 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 66615672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).