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

C25H35ClF3N3O3 — CID 129116300

IUPAC3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)cc3Cl)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)21-6-5-19(15-20(21)26)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3
InChIKeyCXVMJYKDQSUTSE-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.45
Rot. Bonds5

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

3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129116300) has the molecular formula C25H35ClF3N3O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129116300
Molecular FormulaC25H35ClF3N3O3
Molecular Weight518.02 g/mol
Exact Mass517.23
IUPAC Name3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)cc3Cl)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)21-6-5-19(15-20(21)26)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3
InChIKeyCXVMJYKDQSUTSE-UHFFFAOYSA-N
XLogP4.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129116300) is 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)cc3Cl)CC2)CC1)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is CXVMJYKDQSUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)21-6-5-19(15-20(21)26)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3.
What are the key properties of 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 518.02 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129116300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).