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

C26H37ClF3N3O3 — CID 129116265

IUPAC2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCNCC3)CC2C(=O)C(O)(C(C)(C)C)C(F)(F)F)cc1Cl
InChIInChI=1S/C26H37ClF3N3O3/c1-24(2,3)25(36,26(28,29)30)22(34)21-14-17(16-8-11-31-12-9-16)10-13-33(21)18-6-7-19(20(27)15-18)23(35)32(4)5/h6-7,15-17,21,31,36H,8-14H2,1-5H3
InChIKeyGUAMTSHUIMNFRA-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.53
Rot. Bonds5

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

2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129116265) has the molecular formula C26H37ClF3N3O3 and a molecular weight of 532.05 g/mol. Its IUPAC name is 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129116265
Molecular FormulaC26H37ClF3N3O3
Molecular Weight532.05 g/mol
Exact Mass531.25
IUPAC Name2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCNCC3)CC2C(=O)C(O)(C(C)(C)C)C(F)(F)F)cc1Cl
InChIInChI=1S/C26H37ClF3N3O3/c1-24(2,3)25(36,26(28,29)30)22(34)21-14-17(16-8-11-31-12-9-16)10-13-33(21)18-6-7-19(20(27)15-18)23(35)32(4)5/h6-7,15-17,21,31,36H,8-14H2,1-5H3
InChIKeyGUAMTSHUIMNFRA-UHFFFAOYSA-N
XLogP4.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-4-{1'-[(2r)-2-Hydroxy-3-Methyl-2-(Trifluoromethyl)butanoyl]-4,4'-Bipiperidin-1-Yl}-N,N-Dimethylbenzamide
CID 118987028
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 127044605
2-chloro-4-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 127044780
3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
CID 129116298
2-chloro-4-[4-[1-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129116315
2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145818
2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145831
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 129145851
2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145859
2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145865
2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145875
2-Chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 129145892

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide (CID 129116265) is 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCNCC3)CC2C(=O)C(O)(C(C)(C)C)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is GUAMTSHUIMNFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3N3O3/c1-24(2,3)25(36,26(28,29)30)22(34)21-14-17(16-8-11-31-12-9-16)10-13-33(21)18-6-7-19(20(27)15-18)23(35)32(4)5/h6-7,15-17,21,31,36H,8-14H2,1-5H3.
What are the key properties of 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 532.05 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129116265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).