methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate

C26H22F3N3O4 — CID 11620238

IUPACmethyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C26H22F3N3O4/c1-36-23(34)21-5-3-2-4-20(21)17-8-6-16(7-9-17)13-31-24(35)25(10-11-25)32-22(33)18-12-19(15-30-14-18)26(27,28)29/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,35)(H,32,33)
InChIKeyNUIDKWQAWKKXKU-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.13
Rot. Bonds7

About methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11620238) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11620238
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Namemethyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C26H22F3N3O4/c1-36-23(34)21-5-3-2-4-20(21)17-8-6-16(7-9-17)13-31-24(35)25(10-11-25)32-22(33)18-12-19(15-30-14-18)26(27,28)29/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,35)(H,32,33)
InChIKeyNUIDKWQAWKKXKU-UHFFFAOYSA-N
XLogP4.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (CID 11620238) is methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is NUIDKWQAWKKXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-36-23(34)21-5-3-2-4-20(21)17-8-6-16(7-9-17)13-31-24(35)25(10-11-25)32-22(33)18-12-19(15-30-14-18)26(27,28)29/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,35)(H,32,33).
What are the key properties of methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 497.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11620238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).