2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid

C18H15F3N4O5 — CID 123576832

IUPAC2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1ccc(Oc2ccc(C#N)c(OC(F)(F)F)c2)nc1)C(=O)O
InChIInChI=1S/C18H15F3N4O5/c1-17(2,15(26)27)25-16(28)24-11-4-6-14(23-9-11)29-12-5-3-10(8-22)13(7-12)30-18(19,20)21/h3-7,9H,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyCHWGURDPODHKLA-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.63
Rot. Bonds6

About 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid

2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 123576832) has the molecular formula C18H15F3N4O5 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
PubChem CID123576832
Molecular FormulaC18H15F3N4O5
Molecular Weight424.34 g/mol
Exact Mass424.10
IUPAC Name2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1ccc(Oc2ccc(C#N)c(OC(F)(F)F)c2)nc1)C(=O)O
InChIInChI=1S/C18H15F3N4O5/c1-17(2,15(26)27)25-16(28)24-11-4-6-14(23-9-11)29-12-5-3-10(8-22)13(7-12)30-18(19,20)21/h3-7,9H,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyCHWGURDPODHKLA-UHFFFAOYSA-N
XLogP3.63
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 139384568
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
N-[2-amino-6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]butanamide
CID 140663631
4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
CID 162546565
2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile
CID 157325786
[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate
CID 152744005
[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
CID 123754892
N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 154502006
tert-butyl N-[(2R)-1-[[6-(4-cyano-3-ethylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 71004465
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
CID 67235867
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
tert-butyl N-[1-[[6-(4-cyano-3-propan-2-yloxyphenoxy)-3-pyridinyl]amino]butan-2-yl]carbamate
CID 123432180

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid (CID 123576832) is 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)Nc1ccc(Oc2ccc(C#N)c(OC(F)(F)F)c2)nc1)C(=O)O.
What is the InChIKey of 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is CHWGURDPODHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O5/c1-17(2,15(26)27)25-16(28)24-11-4-6-14(23-9-11)29-12-5-3-10(8-22)13(7-12)30-18(19,20)21/h3-7,9H,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid?
2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 424.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 123576832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).