tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate

C16H21F3N2O3S — CID 162616166

IUPACtert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2cccs2)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-15(2,3)24-14(23)20-8-6-11(7-9-20)21(16(17,18)19)13(22)12-5-4-10-25-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyPXRNEFBPPKELBI-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate (PubChem CID 162616166) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate
PubChem CID162616166
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Nametert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2cccs2)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-15(2,3)24-14(23)20-8-6-11(7-9-20)21(16(17,18)19)13(22)12-5-4-10-25-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyPXRNEFBPPKELBI-UHFFFAOYSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-{[(2-thienylcarbonyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810469
N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 1245731
ethyl 4-[(2-thienylcarbonyl)amino]tetrahydro-1(2H)-pyridinecarboxylate
CID 2815503
(R)-ethyl 3-(thiophene-2-carboxamido)-1,4'-bipiperidine-1'-carboxylate
CID 46873654
[4-(Propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
CID 764856
4-{2-[(Thiophene-2-carbonyl)-amino]-ethylamino}-piperidine-1-carboxylic acid ethyl ester
CID 647412
1-[4-(Thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
Tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 2795676
(2-Ethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 2842657
1-[4-(3-Ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 51099293
Ethyl 4-(2-thienylcarbonyl)piperazinecarboxylate
CID 668931
1-(3-Methylbutanoyl)-4-(2-thienylcarbonyl)piperazine
CID 787273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate (CID 162616166) is tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cccs2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate?
The InChIKey is PXRNEFBPPKELBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-15(2,3)24-14(23)20-8-6-11(7-9-20)21(16(17,18)19)13(22)12-5-4-10-25-12/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[thiophene-2-carbonyl(trifluoromethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 162616166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).