tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate

C24H29F3N2O5S — CID 44820150

IUPACtert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(S(C)(=O)=O)cc3C(F)(F)F)nc2)CC1
InChIInChI=1S/C24H29F3N2O5S/c1-23(2,3)34-22(30)29-11-9-16(10-12-29)17-5-6-18(28-14-17)15-33-21-8-7-19(35(4,31)32)13-20(21)24(25,26)27/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyVOAZAWNGFNPSSU-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 44820150) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID44820150
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Nametert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(S(C)(=O)=O)cc3C(F)(F)F)nc2)CC1
InChIInChI=1S/C24H29F3N2O5S/c1-23(2,3)34-22(30)29-11-9-16(10-12-29)17-5-6-18(28-14-17)15-33-21-8-7-19(35(4,31)32)13-20(21)24(25,26)27/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyVOAZAWNGFNPSSU-UHFFFAOYSA-N
XLogP5.20
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 44820150) is tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(S(C)(=O)=O)cc3C(F)(F)F)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is VOAZAWNGFNPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O5S/c1-23(2,3)34-22(30)29-11-9-16(10-12-29)17-5-6-18(28-14-17)15-33-21-8-7-19(35(4,31)32)13-20(21)24(25,26)27/h5-8,13-14,16H,9-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 44820150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).