2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C26H37ClF3N3O3 — CID 129145875

IUPAC2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)CC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C26H37ClF3N3O3/c1-17(2)16-25(36,26(28,29)30)24(35)33-13-9-19(10-14-33)18-7-11-32(12-8-18)20-5-6-21(22(27)15-20)23(34)31(3)4/h5-6,15,17-19,36H,7-14,16H2,1-4H3
InChIKeyXFWFBXSBHDWXBR-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.84
Rot. Bonds6

About 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145875) 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-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145875
Molecular FormulaC26H37ClF3N3O3
Molecular Weight532.05 g/mol
Exact Mass531.25
IUPAC Name2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)CC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C26H37ClF3N3O3/c1-17(2)16-25(36,26(28,29)30)24(35)33-13-9-19(10-14-33)18-7-11-32(12-8-18)20-5-6-21(22(27)15-20)23(34)31(3)4/h5-6,15,17-19,36H,7-14,16H2,1-4H3
InChIKeyXFWFBXSBHDWXBR-UHFFFAOYSA-N
XLogP4.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145875) is 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CC(C)CC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is XFWFBXSBHDWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3N3O3/c1-17(2)16-25(36,26(28,29)30)24(35)33-13-9-19(10-14-33)18-7-11-32(12-8-18)20-5-6-21(22(27)15-20)23(34)31(3)4/h5-6,15,17-19,36H,7-14,16H2,1-4H3.
What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 532.05 g/mol, XLogP of 4.84, 6 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-4-methyl-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).