tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate

C16H21F3N4O3 — CID 129217036

IUPACtert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H21F3N4O3/c1-15(2,3)26-14(25)23-8-7-20-10(9-23)13(24)22-12-6-4-5-11(21-12)16(17,18)19/h4-6,10,20H,7-9H2,1-3H3,(H,21,22,24)
InChIKeyKACMTPSGJMYSBA-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 129217036) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
PubChem CID129217036
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Nametert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H21F3N4O3/c1-15(2,3)26-14(25)23-8-7-20-10(9-23)13(24)22-12-6-4-5-11(21-12)16(17,18)19/h4-6,10,20H,7-9H2,1-3H3,(H,21,22,24)
InChIKeyKACMTPSGJMYSBA-UHFFFAOYSA-N
XLogP2.25
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 138584264
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 67220684
tert-butyl 3-(cyclobutylcarbamoyl)piperazine-1-carboxylate
CID 146026822
1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate
CID 70184072
tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
CID 66656818
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate (CID 129217036) is tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(C(=O)Nc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is KACMTPSGJMYSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-15(2,3)26-14(25)23-8-7-20-10(9-23)13(24)22-12-6-4-5-11(21-12)16(17,18)19/h4-6,10,20H,7-9H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 129217036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).