2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride

C34H42Cl3FN4O3 — CID 174206463

IUPAC2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1.Cl
InChIInChI=1S/C34H41Cl2FN4O3.ClH/c1-2-44-32-5-3-4-31(37)30(32)22-40-14-16-41(17-15-40)34(43)33(38)23-8-11-39(12-9-23)13-10-24-18-26(35)6-7-29(24)25-19-27(36)21-28(42)20-25;/h3-7,18-21,23,33,42H,2,8-17,22,38H2,1H3;1H
InChIKeyOXLZADFSXVYEAV-UHFFFAOYSA-N
MW680.09 g/mol
LogP6.25
Rot. Bonds10

About 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride

2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 174206463) has the molecular formula C34H42Cl3FN4O3 and a molecular weight of 680.09 g/mol. Its IUPAC name is 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID174206463
Molecular FormulaC34H42Cl3FN4O3
Molecular Weight680.09 g/mol
Exact Mass678.23
IUPAC Name2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1.Cl
InChIInChI=1S/C34H41Cl2FN4O3.ClH/c1-2-44-32-5-3-4-31(37)30(32)22-40-14-16-41(17-15-40)34(43)33(38)23-8-11-39(12-9-23)13-10-24-18-26(35)6-7-29(24)25-19-27(36)21-28(42)20-25;/h3-7,18-21,23,33,42H,2,8-17,22,38H2,1H3;1H
InChIKeyOXLZADFSXVYEAV-UHFFFAOYSA-N
XLogP6.25
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.09
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882472
2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 174206791
(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882422
(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174212255
2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174207028
(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
CID 170962270
(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 174207567
2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
CID 174213041
(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882305
benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 170962315
(2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide
CID 177236786
benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 176882338

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride (CID 174206463) is 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride is CCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1.Cl.
What is the InChIKey of 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is OXLZADFSXVYEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2FN4O3.ClH/c1-2-44-32-5-3-4-31(37)30(32)22-40-14-16-41(17-15-40)34(43)33(38)23-8-11-39(12-9-23)13-10-24-18-26(35)6-7-29(24)25-19-27(36)21-28(42)20-25;/h3-7,18-21,23,33,42H,2,8-17,22,38H2,1H3;1H.
What are the key properties of 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 680.09 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 174206463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).