tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate

C19H27F3N4O3S — CID 71855666

IUPACtert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27F3N4O3S/c1-18(2,3)29-17(28)24-10-14-11-25(4)7-8-26(14)16(27)12-30-15-6-5-13(9-23-15)19(20,21)22/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,24,28)
InChIKeyDMJRPWDKBCNFOF-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate

tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate (PubChem CID 71855666) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate
PubChem CID71855666
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27F3N4O3S/c1-18(2,3)29-17(28)24-10-14-11-25(4)7-8-26(14)16(27)12-30-15-6-5-13(9-23-15)19(20,21)22/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,24,28)
InChIKeyDMJRPWDKBCNFOF-UHFFFAOYSA-N
XLogP2.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate (CID 71855666) is tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate is CN1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)C(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate?
The InChIKey is DMJRPWDKBCNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-18(2,3)29-17(28)24-10-14-11-25(4)7-8-26(14)16(27)12-30-15-6-5-13(9-23-15)19(20,21)22/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate has a molecular weight of 448.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 71855666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).