3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C18H17ClF3N3O3S — CID 154837904

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESO=C(CCNc1ncc(C(F)(F)F)cc1Cl)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17ClF3N3O3S/c19-13-9-11(18(20,21)22)10-24-17(13)23-7-5-16(26)25-14-6-8-29(27,28)15-4-2-1-3-12(14)15/h1-4,9-10,14H,5-8H2,(H,23,24)(H,25,26)
InChIKeyJYFPTNMIUFHEQF-UHFFFAOYSA-N
MW447.87 g/mol
LogP3.59
Rot. Bonds5

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 154837904) has the molecular formula C18H17ClF3N3O3S and a molecular weight of 447.87 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID154837904
Molecular FormulaC18H17ClF3N3O3S
Molecular Weight447.87 g/mol
Exact Mass447.06
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESO=C(CCNc1ncc(C(F)(F)F)cc1Cl)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17ClF3N3O3S/c19-13-9-11(18(20,21)22)10-24-17(13)23-7-5-16(26)25-14-6-8-29(27,28)15-4-2-1-3-12(14)15/h1-4,9-10,14H,5-8H2,(H,23,24)(H,25,26)
InChIKeyJYFPTNMIUFHEQF-UHFFFAOYSA-N
XLogP3.59
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-piperidin-4-ylpropanamide;dihydrochloride
CID 119387456
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
CID 119627496
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 27888885
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
N-(2-amino-2-ethylbutyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119641211
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-methylamino]acetic acid
CID 119346564
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 95341584
(2R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371778
3-chloro-N-(3-cyclopentylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106012866

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 154837904) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide is O=C(CCNc1ncc(C(F)(F)F)cc1Cl)NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is JYFPTNMIUFHEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S/c19-13-9-11(18(20,21)22)10-24-17(13)23-7-5-16(26)25-14-6-8-29(27,28)15-4-2-1-3-12(14)15/h1-4,9-10,14H,5-8H2,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 447.87 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 154837904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).