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

C25H35ClF3N3O3 — CID 129145865

IUPAC2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCCCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h5-6,16-18,35H,4,7-15H2,1-3H3
InChIKeyJGLGUIWVKADCMV-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.59
Rot. Bonds6

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

2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145865) has the molecular formula C25H35ClF3N3O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145865
Molecular FormulaC25H35ClF3N3O3
Molecular Weight518.02 g/mol
Exact Mass517.23
IUPAC Name2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCCCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h5-6,16-18,35H,4,7-15H2,1-3H3
InChIKeyJGLGUIWVKADCMV-UHFFFAOYSA-N
XLogP4.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.59
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-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145865) is 2-chloro-4-[4-[1-[2-hydroxy-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-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CCCC(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-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is JGLGUIWVKADCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h5-6,16-18,35H,4,7-15H2,1-3H3.
What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 518.02 g/mol, XLogP of 4.59, 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-2-(trifluoromethyl)pentanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).