3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid

C27H35Cl2N3O3 — CID 69349043

IUPAC3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid
SMILESCC(C)c1ccnc(C(=O)O)c1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H35Cl2N3O3/c1-18(2)22-5-10-30-26(27(33)34)23(22)17-32-11-6-19(7-12-32)16-31-13-8-20(9-14-31)35-21-3-4-24(28)25(29)15-21/h3-5,10,15,18-20H,6-9,11-14,16-17H2,1-2H3,(H,33,34)
InChIKeyTVXYMFXDJHNZAI-UHFFFAOYSA-N
MW520.50 g/mol
LogP5.97
Rot. Bonds8

About 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid

3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid (PubChem CID 69349043) has the molecular formula C27H35Cl2N3O3 and a molecular weight of 520.50 g/mol. Its IUPAC name is 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid
PubChem CID69349043
Molecular FormulaC27H35Cl2N3O3
Molecular Weight520.50 g/mol
Exact Mass519.21
IUPAC Name3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid
SMILESCC(C)c1ccnc(C(=O)O)c1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H35Cl2N3O3/c1-18(2)22-5-10-30-26(27(33)34)23(22)17-32-11-6-19(7-12-32)16-31-13-8-20(9-14-31)35-21-3-4-24(28)25(29)15-21/h3-5,10,15,18-20H,6-9,11-14,16-17H2,1-2H3,(H,33,34)
InChIKeyTVXYMFXDJHNZAI-UHFFFAOYSA-N
XLogP5.97
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347571
2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347720
(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11995869
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 69260714
methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 11992184
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
2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethanesulfonyl chloride
CID 87826645
(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-chloro-3-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 69260286
2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
CID 69261801
2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68930022

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid (CID 69349043) is 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid is CC(C)c1ccnc(C(=O)O)c1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid?
The InChIKey is TVXYMFXDJHNZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O3/c1-18(2)22-5-10-30-26(27(33)34)23(22)17-32-11-6-19(7-12-32)16-31-13-8-20(9-14-31)35-21-3-4-24(28)25(29)15-21/h3-5,10,15,18-20H,6-9,11-14,16-17H2,1-2H3,(H,33,34).
What are the key properties of 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid?
3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid has a molecular weight of 520.50 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-propan-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 69349043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).