2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide

C25H30Cl2F2N2O4 — CID 166788581

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
SMILESCC1CC(NC(=O)COc2ccc(Cl)c(F)c2)CC(C)C1NCC(O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C25H30Cl2F2N2O4/c1-14-7-16(31-24(33)13-35-19-4-6-21(27)23(29)10-19)8-15(2)25(14)30-11-17(32)12-34-18-3-5-20(26)22(28)9-18/h3-6,9-10,14-17,25,30,32H,7-8,11-13H2,1-2H3,(H,31,33)
InChIKeyCPBVJLQYICSKRO-UHFFFAOYSA-N
MW531.43 g/mol
LogP4.60
Rot. Bonds10

About 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide (PubChem CID 166788581) has the molecular formula C25H30Cl2F2N2O4 and a molecular weight of 531.43 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
PubChem CID166788581
Molecular FormulaC25H30Cl2F2N2O4
Molecular Weight531.43 g/mol
Exact Mass530.16
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
SMILESCC1CC(NC(=O)COc2ccc(Cl)c(F)c2)CC(C)C1NCC(O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C25H30Cl2F2N2O4/c1-14-7-16(31-24(33)13-35-19-4-6-21(27)23(29)10-19)8-15(2)25(14)30-11-17(32)12-34-18-3-5-20(26)22(28)9-18/h3-6,9-10,14-17,25,30,32H,7-8,11-13H2,1-2H3,(H,31,33)
InChIKeyCPBVJLQYICSKRO-UHFFFAOYSA-N
XLogP4.60
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
CID 158722904
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide (CID 166788581) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide is CC1CC(NC(=O)COc2ccc(Cl)c(F)c2)CC(C)C1NCC(O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide?
The InChIKey is CPBVJLQYICSKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F2N2O4/c1-14-7-16(31-24(33)13-35-19-4-6-21(27)23(29)10-19)8-15(2)25(14)30-11-17(32)12-34-18-3-5-20(26)22(28)9-18/h3-6,9-10,14-17,25,30,32H,7-8,11-13H2,1-2H3,(H,31,33).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide has a molecular weight of 531.43 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 166788581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).