2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

C27H32ClN3O3 — CID 68930022

IUPAC2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESN#Cc1ccc(OC2CCN(CC3CCN(C(Cc4ccccc4)C(=O)O)CC3)CC2)cc1Cl
InChIInChI=1S/C27H32ClN3O3/c28-25-17-24(7-6-22(25)18-29)34-23-10-12-30(13-11-23)19-21-8-14-31(15-9-21)26(27(32)33)16-20-4-2-1-3-5-20/h1-7,17,21,23,26H,8-16,19H2,(H,32,33)
InChIKeyLQAVQXKENMQPTP-UHFFFAOYSA-N
MW482.02 g/mol
LogP4.46
Rot. Bonds8

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

2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 68930022) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
PubChem CID68930022
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESN#Cc1ccc(OC2CCN(CC3CCN(C(Cc4ccccc4)C(=O)O)CC3)CC2)cc1Cl
InChIInChI=1S/C27H32ClN3O3/c28-25-17-24(7-6-22(25)18-29)34-23-10-12-30(13-11-23)19-21-8-14-31(15-9-21)26(27(32)33)16-20-4-2-1-3-5-20/h1-7,17,21,23,26H,8-16,19H2,(H,32,33)
InChIKeyLQAVQXKENMQPTP-UHFFFAOYSA-N
XLogP4.46
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid with MolForge

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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
(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615672
2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68931692
(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
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
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347571
methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 11992184
methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 71072053
2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347720
(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen
CID 160667457
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 68930022) is 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is N#Cc1ccc(OC2CCN(CC3CCN(C(Cc4ccccc4)C(=O)O)CC3)CC2)cc1Cl.
What is the InChIKey of 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is LQAVQXKENMQPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c28-25-17-24(7-6-22(25)18-29)34-23-10-12-30(13-11-23)19-21-8-14-31(15-9-21)26(27(32)33)16-20-4-2-1-3-5-20/h1-7,17,21,23,26H,8-16,19H2,(H,32,33).
What are the key properties of 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 482.02 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 68930022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).