2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C26H37ClF3N3O3 — CID 129116315

IUPAC2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(C(C)(C)C)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C26H37ClF3N3O3/c1-24(2,3)25(36,26(28,29)30)23(35)33-14-10-18(11-15-33)17-8-12-32(13-9-17)19-6-7-20(21(27)16-19)22(34)31(4)5/h6-7,16-18,36H,8-15H2,1-5H3
InChIKeyGOXTZZGRJXTHDW-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.84
Rot. Bonds4

About 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129116315) has the molecular formula C26H37ClF3N3O3 and a molecular weight of 532.05 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129116315
Molecular FormulaC26H37ClF3N3O3
Molecular Weight532.05 g/mol
Exact Mass531.25
IUPAC Name2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(C(C)(C)C)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C26H37ClF3N3O3/c1-24(2,3)25(36,26(28,29)30)23(35)33-14-10-18(11-15-33)17-8-12-32(13-9-17)19-6-7-20(21(27)16-19)22(34)31(4)5/h6-7,16-18,36H,8-15H2,1-5H3
InChIKeyGOXTZZGRJXTHDW-UHFFFAOYSA-N
XLogP4.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129116315) is 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(C(C)(C)C)C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is GOXTZZGRJXTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3N3O3/c1-24(2,3)25(36,26(28,29)30)23(35)33-14-10-18(11-15-33)17-8-12-32(13-9-17)19-6-7-20(21(27)16-19)22(34)31(4)5/h6-7,16-18,36H,8-15H2,1-5H3.
What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 532.05 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129116315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).