2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide

C28H32ClF5N2O4 — CID 142320953

IUPAC2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCOc1cccc(C(C(=O)N2CCC(CCCC(F)(F)Oc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C28H32ClF5N2O4/c1-35(2)25(37)22-10-9-21(17-23(22)29)40-27(30,31)13-5-6-18-11-14-36(15-12-18)26(38)24(28(32,33)34)19-7-4-8-20(16-19)39-3/h4,7-10,16-18,24H,5-6,11-15H2,1-3H3
InChIKeyHCXAJZLMRTVOIS-UHFFFAOYSA-N
MW591.02 g/mol
LogP6.78
Rot. Bonds10

About 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide

2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (PubChem CID 142320953) has the molecular formula C28H32ClF5N2O4 and a molecular weight of 591.02 g/mol. Its IUPAC name is 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
PubChem CID142320953
Molecular FormulaC28H32ClF5N2O4
Molecular Weight591.02 g/mol
Exact Mass590.20
IUPAC Name2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCOc1cccc(C(C(=O)N2CCC(CCCC(F)(F)Oc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C28H32ClF5N2O4/c1-35(2)25(37)22-10-9-21(17-23(22)29)40-27(30,31)13-5-6-18-11-14-36(15-12-18)26(38)24(28(32,33)34)19-7-4-8-20(16-19)39-3/h4,7-10,16-18,24H,5-6,11-15H2,1-3H3
InChIKeyHCXAJZLMRTVOIS-UHFFFAOYSA-N
XLogP6.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618
2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
CID 129196802
potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane
CID 142325142
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide
CID 134437631
2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide
CID 134434114
2-chloro-4-[4,4-difluoro-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 134427272
2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
CID 155040057
2-chloro-N,N-dimethyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]benzamide
CID 142321397
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (CID 142320953) is 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is COc1cccc(C(C(=O)N2CCC(CCCC(F)(F)Oc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The InChIKey is HCXAJZLMRTVOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF5N2O4/c1-35(2)25(37)22-10-9-21(17-23(22)29)40-27(30,31)13-5-6-18-11-14-36(15-12-18)26(38)24(28(32,33)34)19-7-4-8-20(16-19)39-3/h4,7-10,16-18,24H,5-6,11-15H2,1-3H3.
What are the key properties of 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide has a molecular weight of 591.02 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 142320953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).