(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide

C22H26F3N5O3S — CID 123380304

IUPAC(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(Cn2cc(C(N[S@@](=O)C(C)(C)C)c3ccc(OCC(F)(F)F)cn3)nn2)cc1
InChIInChI=1S/C22H26F3N5O3S/c1-21(2,3)34(31)28-20(18-10-9-17(11-26-18)33-14-22(23,24)25)19-13-30(29-27-19)12-15-5-7-16(32-4)8-6-15/h5-11,13,20,28H,12,14H2,1-4H3/t20?,34-/m0/s1
InChIKeyOPOOKYCDLTXBDF-RVJQMBETSA-N
MW497.54 g/mol
LogP3.81
Rot. Bonds9

About (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 123380304) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID123380304
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(Cn2cc(C(N[S@@](=O)C(C)(C)C)c3ccc(OCC(F)(F)F)cn3)nn2)cc1
InChIInChI=1S/C22H26F3N5O3S/c1-21(2,3)34(31)28-20(18-10-9-17(11-26-18)33-14-22(23,24)25)19-13-30(29-27-19)12-15-5-7-16(32-4)8-6-15/h5-11,13,20,28H,12,14H2,1-4H3/t20?,34-/m0/s1
InChIKeyOPOOKYCDLTXBDF-RVJQMBETSA-N
XLogP3.81
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1r)-1-(5-Fluoro-2-Methoxyphenyl)ethoxy]-5-(1-Methyl-1h-1,2,3-Triazol-5-Yl)pyridin-2-Amine
CID 67467779
3-Methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466457
US11365192, Example 23-6
CID 165112535
US11365192, Example 65-1
CID 165112602
N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide
CID 57406317
US10071988, Example 118
CID 130309475
US10071988, Example 560
CID 130309830
US10071988, Example 561
CID 130309831
US11365192, Example 56-1
CID 142526692
US11365192, Example 23-1
CID 146658394
2-(4-methylpyrazol-1-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 53616229
(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide
CID 56679016

Frequently Asked Questions

What is the IUPAC name of (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide (CID 123380304) is (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide is COc1ccc(Cn2cc(C(N[S@@](=O)C(C)(C)C)c3ccc(OCC(F)(F)F)cn3)nn2)cc1.
What is the InChIKey of (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OPOOKYCDLTXBDF-RVJQMBETSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-21(2,3)34(31)28-20(18-10-9-17(11-26-18)33-14-22(23,24)25)19-13-30(29-27-19)12-15-5-7-16(32-4)8-6-15/h5-11,13,20,28H,12,14H2,1-4H3/t20?,34-/m0/s1.
What are the key properties of (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 497.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123380304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).