2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide

C29H36ClF3N2O4 — CID 134434085

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCOc1cccc(C(CC(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H36ClF3N2O4/c1-34(2)28(37)24-11-10-23(18-26(24)30)39-16-5-4-7-20-12-14-35(15-13-20)27(36)19-25(29(31,32)33)21-8-6-9-22(17-21)38-3/h6,8-11,17-18,20,25H,4-5,7,12-16,19H2,1-3H3
InChIKeyWHFGFPZSKHEIGX-UHFFFAOYSA-N
MW569.06 g/mol
LogP6.57
Rot. Bonds11

About 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134434085) has the molecular formula C29H36ClF3N2O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID134434085
Molecular FormulaC29H36ClF3N2O4
Molecular Weight569.06 g/mol
Exact Mass568.23
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCOc1cccc(C(CC(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H36ClF3N2O4/c1-34(2)28(37)24-11-10-23(18-26(24)30)39-16-5-4-7-20-12-14-35(15-13-20)27(36)19-25(29(31,32)33)21-8-6-9-22(17-21)38-3/h6,8-11,17-18,20,25H,4-5,7,12-16,19H2,1-3H3
InChIKeyWHFGFPZSKHEIGX-UHFFFAOYSA-N
XLogP6.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
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
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
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
4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol
CID 142321091
2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide
CID 134427402
1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
CID 142321114
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
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618
2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
CID 134427382
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide (CID 134434085) is 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide is COc1cccc(C(CC(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is WHFGFPZSKHEIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N2O4/c1-34(2)28(37)24-11-10-23(18-26(24)30)39-16-5-4-7-20-12-14-35(15-13-20)27(36)19-25(29(31,32)33)21-8-6-9-22(17-21)38-3/h6,8-11,17-18,20,25H,4-5,7,12-16,19H2,1-3H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 569.06 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).