methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate

C17H16F3N3O4 — CID 47040078

IUPACmethyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C17H16F3N3O4/c1-26-15(24)12-3-2-4-13(8-12)23-16(25)22-9-11-5-6-21-14(7-11)27-10-17(18,19)20/h2-8H,9-10H2,1H3,(H2,22,23,25)
InChIKeyNSHKRZMNGNBEJE-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.13
Rot. Bonds6

About methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate

methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate (PubChem CID 47040078) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
PubChem CID47040078
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Namemethyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C17H16F3N3O4/c1-26-15(24)12-3-2-4-13(8-12)23-16(25)22-9-11-5-6-21-14(7-11)27-10-17(18,19)20/h2-8H,9-10H2,1H3,(H2,22,23,25)
InChIKeyNSHKRZMNGNBEJE-UHFFFAOYSA-N
XLogP3.13
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
3,4-dimethoxy-N-[2-oxo-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]ethyl]benzamide
CID 55694149
N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide
CID 47044343
1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787411

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate (CID 47040078) is methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate?
The InChIKey is NSHKRZMNGNBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-26-15(24)12-3-2-4-13(8-12)23-16(25)22-9-11-5-6-21-14(7-11)27-10-17(18,19)20/h2-8H,9-10H2,1H3,(H2,22,23,25).
What are the key properties of methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate?
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate has a molecular weight of 383.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 47040078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).