2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide

C20H29ClF2N2O2 — CID 134434114

IUPAC2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide
SMILESCC(CC1CCN(C)CC1)CC(F)(F)Oc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C20H29ClF2N2O2/c1-14(11-15-7-9-25(4)10-8-15)13-20(22,23)27-16-5-6-17(18(21)12-16)19(26)24(2)3/h5-6,12,14-15H,7-11,13H2,1-4H3
InChIKeyJTEIBDDECGREGW-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.77
Rot. Bonds7

About 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide

2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide (PubChem CID 134434114) has the molecular formula C20H29ClF2N2O2 and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide
PubChem CID134434114
Molecular FormulaC20H29ClF2N2O2
Molecular Weight402.91 g/mol
Exact Mass402.19
IUPAC Name2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide
SMILESCC(CC1CCN(C)CC1)CC(F)(F)Oc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C20H29ClF2N2O2/c1-14(11-15-7-9-25(4)10-8-15)13-20(22,23)27-16-5-6-17(18(21)12-16)19(26)24(2)3/h5-6,12,14-15H,7-11,13H2,1-4H3
InChIKeyJTEIBDDECGREGW-UHFFFAOYSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide (CID 134434114) is 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide is CC(CC1CCN(C)CC1)CC(F)(F)Oc1ccc(C(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide?
The InChIKey is JTEIBDDECGREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClF2N2O2/c1-14(11-15-7-9-25(4)10-8-15)13-20(22,23)27-16-5-6-17(18(21)12-16)19(26)24(2)3/h5-6,12,14-15H,7-11,13H2,1-4H3.
What are the key properties of 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide?
2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide has a molecular weight of 402.91 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 134434114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).