3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid

C20H20F3N3O5 — CID 122517013

IUPAC3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(NC(=O)c2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O5/c1-19(2,3)31-18(30)24-10-11-7-14(20(21,22)23)25-15(8-11)26-16(27)12-5-4-6-13(9-12)17(28)29/h4-9H,10H2,1-3H3,(H,24,30)(H,28,29)(H,25,26,27)
InChIKeyXSWNWPLRZSHMTJ-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.08
Rot. Bonds5

About 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid

3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid (PubChem CID 122517013) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
PubChem CID122517013
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(NC(=O)c2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O5/c1-19(2,3)31-18(30)24-10-11-7-14(20(21,22)23)25-15(8-11)26-16(27)12-5-4-6-13(9-12)17(28)29/h4-9H,10H2,1-3H3,(H,24,30)(H,28,29)(H,25,26,27)
InChIKeyXSWNWPLRZSHMTJ-UHFFFAOYSA-N
XLogP4.08
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337337
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[7-[[3-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,8-naphthyridin-2-yl]carbamoyl]benzoyl]amino]-1,8-naphthyridin-2-yl]carbamate
CID 102215304
2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 122536438
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
tert-butyl N-[[4-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]methyl]carbamate
CID 71940520
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid (CID 122517013) is 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)NCc1cc(NC(=O)c2cccc(C(=O)O)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is XSWNWPLRZSHMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5/c1-19(2,3)31-18(30)24-10-11-7-14(20(21,22)23)25-15(8-11)26-16(27)12-5-4-6-13(9-12)17(28)29/h4-9H,10H2,1-3H3,(H,24,30)(H,28,29)(H,25,26,27).
What are the key properties of 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 439.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 122517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).