2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C27H30ClF4N3O2 — CID 129145824

IUPAC2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C27H30ClF4N3O2/c1-33(2)25(36)20-7-6-19(16-22(20)28)34-12-8-17(9-13-34)18-10-14-35(15-11-18)26(37)24-21(27(30,31)32)4-3-5-23(24)29/h3-7,16-18H,8-15H2,1-2H3
InChIKeyLJHMSHMVYLBVJH-UHFFFAOYSA-N
MW540.00 g/mol
LogP5.97
Rot. Bonds4

About 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145824) has the molecular formula C27H30ClF4N3O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145824
Molecular FormulaC27H30ClF4N3O2
Molecular Weight540.00 g/mol
Exact Mass539.20
IUPAC Name2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C27H30ClF4N3O2/c1-33(2)25(36)20-7-6-19(16-22(20)28)34-12-8-17(9-13-34)18-10-14-35(15-11-18)26(37)24-21(27(30,31)32)4-3-5-23(24)29/h3-7,16-18H,8-15H2,1-2H3
InChIKeyLJHMSHMVYLBVJH-UHFFFAOYSA-N
XLogP5.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145824) is 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is LJHMSHMVYLBVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N3O2/c1-33(2)25(36)20-7-6-19(16-22(20)28)34-12-8-17(9-13-34)18-10-14-35(15-11-18)26(37)24-21(27(30,31)32)4-3-5-23(24)29/h3-7,16-18H,8-15H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 540.00 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).