methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate

C19H14F4N4O3 — CID 154851641

IUPACmethyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NC(=O)c1cnnn1-c1cccc(F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F4N4O3/c1-30-18(29)16(11-4-2-5-12(8-11)19(21,22)23)25-17(28)15-10-24-26-27(15)14-7-3-6-13(20)9-14/h2-10,16H,1H3,(H,25,28)
InChIKeyFQKKSZFDFCMPEP-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate

methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 154851641) has the molecular formula C19H14F4N4O3 and a molecular weight of 422.34 g/mol. Its IUPAC name is methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID154851641
Molecular FormulaC19H14F4N4O3
Molecular Weight422.34 g/mol
Exact Mass422.10
IUPAC Namemethyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NC(=O)c1cnnn1-c1cccc(F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F4N4O3/c1-30-18(29)16(11-4-2-5-12(8-11)19(21,22)23)25-17(28)15-10-24-26-27(15)14-7-3-6-13(20)9-14/h2-10,16H,1H3,(H,25,28)
InChIKeyFQKKSZFDFCMPEP-UHFFFAOYSA-N
XLogP3.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-acetamido-2-(3-fluorophenyl)acetate
CID 116860635
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 57337677
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
5-amino-N-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 11689324
5-propan-2-yl-1-[3-(trifluoromethyl)phenyl]triazole
CID 134105821
(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one
CID 1481766
3-(3-fluorophenyl)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]triazole-4-carboxamide
CID 167766844
3-(3-fluorophenyl)-N-[4-(3-methyl-2-pyridinyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 176859373
methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 170314990
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate (CID 154851641) is methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate is COC(=O)C(NC(=O)c1cnnn1-c1cccc(F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is FQKKSZFDFCMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O3/c1-30-18(29)16(11-4-2-5-12(8-11)19(21,22)23)25-17(28)15-10-24-26-27(15)14-7-3-6-13(20)9-14/h2-10,16H,1H3,(H,25,28).
What are the key properties of methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 422.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-fluorophenyl)triazole-4-carbonyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 154851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).