3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

C20H18ClF3N6O2 — CID 162496281

IUPAC3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCC(=O)Nc1ccc(-n2ncnc2[C@H](C)NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H18ClF3N6O2/c1-3-17(31)29-15-4-5-16(25-9-15)30-18(26-10-27-30)11(2)28-19(32)12-6-13(20(22,23)24)8-14(21)7-12/h4-11H,3H2,1-2H3,(H,28,32)(H,29,31)/t11-/m0/s1
InChIKeyKINNHKBJLXFZFK-NSHDSACASA-N
MW466.85 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 162496281) has the molecular formula C20H18ClF3N6O2 and a molecular weight of 466.85 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID162496281
Molecular FormulaC20H18ClF3N6O2
Molecular Weight466.85 g/mol
Exact Mass466.11
IUPAC Name3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCC(=O)Nc1ccc(-n2ncnc2[C@H](C)NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H18ClF3N6O2/c1-3-17(31)29-15-4-5-16(25-9-15)30-18(26-10-27-30)11(2)28-19(32)12-6-13(20(22,23)24)8-14(21)7-12/h4-11H,3H2,1-2H3,(H,28,32)(H,29,31)/t11-/m0/s1
InChIKeyKINNHKBJLXFZFK-NSHDSACASA-N
XLogP4.17
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163513988
3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163485794
3-chloro-N-[(1S)-1-[2-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163958774
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163552685
3-chloro-N-[(1S)-1-[2-[5-[[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]methyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 167507596
3-chloro-N-[(1S)-1-[2-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 147677400
N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide
CID 166878556
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507575
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 162496281) is 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is CCC(=O)Nc1ccc(-n2ncnc2[C@H](C)NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KINNHKBJLXFZFK-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClF3N6O2/c1-3-17(31)29-15-4-5-16(25-9-15)30-18(26-10-27-30)11(2)28-19(32)12-6-13(20(22,23)24)8-14(21)7-12/h4-11H,3H2,1-2H3,(H,28,32)(H,29,31)/t11-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 466.85 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162496281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).