tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C29H32F3N3O4S — CID 10210210

IUPACtert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C29H32F3N3O4S/c1-28(2,3)39-27(36)34-17-5-7-25(20-34)35(40(37,38)26-14-12-24(13-15-26)29(30,31)32)19-21-8-10-22(11-9-21)23-6-4-16-33-18-23/h4,6,8-16,18,25H,5,7,17,19-20H2,1-3H3
InChIKeyGJIDEAWDUDDIJV-UHFFFAOYSA-N
MW575.65 g/mol
LogP6.36
Rot. Bonds6

About tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 10210210) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID10210210
Molecular FormulaC29H32F3N3O4S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Nametert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C29H32F3N3O4S/c1-28(2,3)39-27(36)34-17-5-7-25(20-34)35(40(37,38)26-14-12-24(13-15-26)29(30,31)32)19-21-8-10-22(11-9-21)23-6-4-16-33-18-23/h4,6,8-16,18,25H,5,7,17,19-20H2,1-3H3
InChIKeyGJIDEAWDUDDIJV-UHFFFAOYSA-N
XLogP6.36
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(phenyl(pyridin-4-yl)methyl)piperazine
CID 44564877
(R)-1-(4-(2-fluoropropan-2-yl)phenylsulfonyl)-2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazine
CID 44564921
(2R)-2-methyl-4-(2-(pyridin-4-yl)ethyl)-1-(4-(1,1,1,2-tetrafluoropropan-2-yl)phenylsulfonyl)piperazine
CID 44564974
(2R)-1-(4-(1-fluoroethyl)phenylsulfonyl)-2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazine
CID 44564976
(R)-1-(4-(1,1-difluoroethyl)phenylsulfonyl)-2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazine
CID 44564977
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 71492223
Tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate
CID 146165539
N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 132454867
N-[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[4-[(2-fluorophenyl)sulfonylamino]piperidin-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 9875388
1-[4-[Ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]-4-pyridin-3-ylsulfonylpiperazin-2-one
CID 21978467
4-[6-Methyl-4-(4-trifluoromethyl-phenyl)-[2,4']bipyridinyl-2'-yl]-benzenesulfonamide
CID 24759947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 10210210) is tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is GJIDEAWDUDDIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-28(2,3)39-27(36)34-17-5-7-25(20-34)35(40(37,38)26-14-12-24(13-15-26)29(30,31)32)19-21-8-10-22(11-9-21)23-6-4-16-33-18-23/h4,6,8-16,18,25H,5,7,17,19-20H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 575.65 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-pyridin-3-ylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 10210210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).