4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide

C20H23F4N5O2 — CID 68781479

IUPAC4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESCC(C(=O)NCc1nc(C(F)(F)F)nn1C1CCCCC1)c1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C20H23F4N5O2/c1-11(12-7-8-14(17(25)30)15(21)9-12)18(31)26-10-16-27-19(20(22,23)24)28-29(16)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H2,25,30)(H,26,31)
InChIKeyOHUYGVRFZPFERB-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.46
Rot. Bonds6

About 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide

4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide (PubChem CID 68781479) has the molecular formula C20H23F4N5O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide
PubChem CID68781479
Molecular FormulaC20H23F4N5O2
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESCC(C(=O)NCc1nc(C(F)(F)F)nn1C1CCCCC1)c1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C20H23F4N5O2/c1-11(12-7-8-14(17(25)30)15(21)9-12)18(31)26-10-16-27-19(20(22,23)24)28-29(16)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H2,25,30)(H,26,31)
InChIKeyOHUYGVRFZPFERB-UHFFFAOYSA-N
XLogP3.46
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide with MolForge

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Related Compounds

[1-amino-1-[4-[1-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1-oxopropan-2-yl]-2-fluorophenyl]ethyl] hydrogen sulfite
CID 174642040
(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 97189861
N-[[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
CID 57335608
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174557094
2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
CID 174571778
N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide
CID 145493014
(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
CID 97204908
N-cyclopropyl-2-fluoro-N-[4-(2-hydroxyethyl)cyclohexyl]-4-propan-2-ylbenzamide
CID 24967560
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803
tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
CID 175570486
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide?
The IUPAC name of 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide (CID 68781479) is 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide is CC(C(=O)NCc1nc(C(F)(F)F)nn1C1CCCCC1)c1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide?
The InChIKey is OHUYGVRFZPFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O2/c1-11(12-7-8-14(17(25)30)15(21)9-12)18(31)26-10-16-27-19(20(22,23)24)28-29(16)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide?
4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide has a molecular weight of 441.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 68781479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).