(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate

C22H27F3N4O3S — CID 118193793

IUPAC(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate
SMILESCCc1cnccc1COC(=O)NCc1ccc(S(=O)C2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C22H27F3N4O3S/c1-2-16-11-26-8-5-17(16)14-32-21(30)28-12-18-3-4-20(13-27-18)33(31)19-6-9-29(10-7-19)15-22(23,24)25/h3-5,8,11,13,19H,2,6-7,9-10,12,14-15H2,1H3,(H,28,30)
InChIKeyGIGWFARVQBUHQU-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.60
Rot. Bonds8

About (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate

(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate (PubChem CID 118193793) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Name(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate
PubChem CID118193793
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Name(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate
SMILESCCc1cnccc1COC(=O)NCc1ccc(S(=O)C2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C22H27F3N4O3S/c1-2-16-11-26-8-5-17(16)14-32-21(30)28-12-18-3-4-20(13-27-18)33(31)19-6-9-29(10-7-19)15-22(23,24)25/h3-5,8,11,13,19H,2,6-7,9-10,12,14-15H2,1H3,(H,28,30)
InChIKeyGIGWFARVQBUHQU-UHFFFAOYSA-N
XLogP3.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate?
The IUPAC name of (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate (CID 118193793) is (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate?
The canonical SMILES for (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate is CCc1cnccc1COC(=O)NCc1ccc(S(=O)C2CCN(CC(F)(F)F)CC2)cn1.
What is the InChIKey of (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate?
The InChIKey is GIGWFARVQBUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-2-16-11-26-8-5-17(16)14-32-21(30)28-12-18-3-4-20(13-27-18)33(31)19-6-9-29(10-7-19)15-22(23,24)25/h3-5,8,11,13,19H,2,6-7,9-10,12,14-15H2,1H3,(H,28,30).
What are the key properties of (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate?
(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate has a molecular weight of 484.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 118193793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).