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

About 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

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 (PubChem CID 134427272) has the molecular formula C28H32ClF5N2O5 and a molecular weight of 607.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	134427272
Molecular Formula	C28H32ClF5N2O5
Molecular Weight	607.02 g/mol
Exact Mass	606.19
IUPAC Name	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
SMILES	COc1cccc(C(O)(C(=O)N2CCC(C(F)(F)CCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChI	InChI=1S/C28H32ClF5N2O5/c1-35(2)24(37)22-9-8-21(17-23(22)29)41-15-5-12-26(30,31)18-10-13-36(14-11-18)25(38)27(39,28(32,33)34)19-6-4-7-20(16-19)40-3/h4,6-9,16-18,39H,5,10-15H2,1-3H3
InChIKey	DPBRZYIVALUMNQ-UHFFFAOYSA-N
XLogP	5.53
TPSA	79.31 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.02
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cccc(C(O)(C(=O)N2CCC(C(F)(F)CCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is DPBRZYIVALUMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF5N2O5/c1-35(2)24(37)22-9-8-21(17-23(22)29)41-15-5-12-26(30,31)18-10-13-36(14-11-18)25(38)27(39,28(32,33)34)19-6-4-7-20(16-19)40-3/h4,6-9,16-18,39H,5,10-15H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 607.02 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134427272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).