tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate

C25H30F3N3O2S — CID 155248589

IUPACtert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC1CCN(C(=S)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F3N3O2S/c1-24(2,3)33-23(32)30-21-7-5-4-6-20(21)29-19-12-14-31(15-13-19)22(34)16-17-8-10-18(11-9-17)25(26,27)28/h4-11,19,29H,12-16H2,1-3H3,(H,30,32)
InChIKeyJCSOCGBZZFZJJT-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate (PubChem CID 155248589) has the molecular formula C25H30F3N3O2S and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate
PubChem CID155248589
Molecular FormulaC25H30F3N3O2S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Nametert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC1CCN(C(=S)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F3N3O2S/c1-24(2,3)33-23(32)30-21-7-5-4-6-20(21)29-19-12-14-31(15-13-19)22(34)16-17-8-10-18(11-9-17)25(26,27)28/h4-11,19,29H,12-16H2,1-3H3,(H,30,32)
InChIKeyJCSOCGBZZFZJJT-UHFFFAOYSA-N
XLogP6.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
1-[4-[2-(aminomethyl)anilino]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155233947
tert-butyl N-[2-(piperidin-4-ylamino)phenyl]carbamate
CID 107240213
tert-butyl N-[2-(thiolan-3-ylamino)phenyl]carbamate
CID 107240241
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
tert-butyl N-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 46558468
tert-butyl N-[2-[(2,5-dimethylcyclohexyl)amino]phenyl]carbamate
CID 107240249
tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate
CID 121440751
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
2-(4-aminophenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]acetamide
CID 119871528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate (CID 155248589) is tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC1CCN(C(=S)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate?
The InChIKey is JCSOCGBZZFZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2S/c1-24(2,3)33-23(32)30-21-7-5-4-6-20(21)29-19-12-14-31(15-13-19)22(34)16-17-8-10-18(11-9-17)25(26,27)28/h4-11,19,29H,12-16H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate has a molecular weight of 493.60 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 155248589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).