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

C28H34ClF3N2O4 — CID 134427193

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCOc1cccc(C(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C28H34ClF3N2O4/c1-33(2)26(35)23-11-10-22(18-24(23)29)38-16-5-4-7-19-12-14-34(15-13-19)27(36)25(28(30,31)32)20-8-6-9-21(17-20)37-3/h6,8-11,17-19,25H,4-5,7,12-16H2,1-3H3
InChIKeyRZHAYAJWUTUFGM-UHFFFAOYSA-N
MW555.04 g/mol
LogP6.18
Rot. Bonds10

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

2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134427193) has the molecular formula C28H34ClF3N2O4 and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID134427193
Molecular FormulaC28H34ClF3N2O4
Molecular Weight555.04 g/mol
Exact Mass554.22
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCOc1cccc(C(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C28H34ClF3N2O4/c1-33(2)26(35)23-11-10-22(18-24(23)29)38-16-5-4-7-19-12-14-34(15-13-19)27(36)25(28(30,31)32)20-8-6-9-21(17-20)37-3/h6,8-11,17-19,25H,4-5,7,12-16H2,1-3H3
InChIKeyRZHAYAJWUTUFGM-UHFFFAOYSA-N
XLogP6.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 56.18
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide (CID 134427193) is 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide is COc1cccc(C(C(=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-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is RZHAYAJWUTUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N2O4/c1-33(2)26(35)23-11-10-22(18-24(23)29)38-16-5-4-7-19-12-14-34(15-13-19)27(36)25(28(30,31)32)20-8-6-9-21(17-20)37-3/h6,8-11,17-19,25H,4-5,7,12-16H2,1-3H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 555.04 g/mol, XLogP of 6.18, 10 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-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).