(2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

C20H20F3N5O2S — CID 41093685

IUPAC(2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nnc2ccccn12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H20F3N5O2S/c1-13(31-19-26-25-17-4-2-3-7-28(17)19)18(29)24-15-12-14(20(21,22)23)5-6-16(15)27-8-10-30-11-9-27/h2-7,12-13H,8-11H2,1H3,(H,24,29)/t13-/m0/s1
InChIKeyUKTPLKKAXUYFRR-ZDUSSCGKSA-N
MW451.47 g/mol
LogP3.70
Rot. Bonds5

About (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

(2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (PubChem CID 41093685) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
PubChem CID41093685
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name(2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nnc2ccccn12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H20F3N5O2S/c1-13(31-19-26-25-17-4-2-3-7-28(17)19)18(29)24-15-12-14(20(21,22)23)5-6-16(15)27-8-10-30-11-9-27/h2-7,12-13H,8-11H2,1H3,(H,24,29)/t13-/m0/s1
InChIKeyUKTPLKKAXUYFRR-ZDUSSCGKSA-N
XLogP3.70
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 4883433
(2R)-N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 2474766
2-butylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 112781252
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
2-(4-methylsulfanylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 78760017
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577
2-(2-ethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 4880385
(2S)-2-(4-benzylpiperazin-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 30729136
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2979744
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2380450
2-(3-methylanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 42911850
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (CID 41093685) is (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is C[C@H](Sc1nnc2ccccn12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The InChIKey is UKTPLKKAXUYFRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-13(31-19-26-25-17-4-2-3-7-28(17)19)18(29)24-15-12-14(20(21,22)23)5-6-16(15)27-8-10-30-11-9-27/h2-7,12-13H,8-11H2,1H3,(H,24,29)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
(2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide has a molecular weight of 451.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 41093685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).