methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate

C20H19F4N3O2 — CID 71002301

IUPACmethyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
SMILESC=Nc1c(N(N)CC2CC2)ccc(-c2ccc(C(=O)OC)cc2F)c1C(F)(F)F
InChIInChI=1S/C20H19F4N3O2/c1-26-18-16(27(25)10-11-3-4-11)8-7-14(17(18)20(22,23)24)13-6-5-12(9-15(13)21)19(28)29-2/h5-9,11H,1,3-4,10,25H2,2H3
InChIKeyISVDAVFAPDBSJX-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate

methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate (PubChem CID 71002301) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
PubChem CID71002301
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Namemethyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
SMILESC=Nc1c(N(N)CC2CC2)ccc(-c2ccc(C(=O)OC)cc2F)c1C(F)(F)F
InChIInChI=1S/C20H19F4N3O2/c1-26-18-16(27(25)10-11-3-4-11)8-7-14(17(18)20(22,23)24)13-6-5-12(9-15(13)21)19(28)29-2/h5-9,11H,1,3-4,10,25H2,2H3
InChIKeyISVDAVFAPDBSJX-UHFFFAOYSA-N
XLogP4.72
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate (CID 71002301) is methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate is C=Nc1c(N(N)CC2CC2)ccc(-c2ccc(C(=O)OC)cc2F)c1C(F)(F)F.
What is the InChIKey of methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
The InChIKey is ISVDAVFAPDBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-26-18-16(27(25)10-11-3-4-11)8-7-14(17(18)20(22,23)24)13-6-5-12(9-15(13)21)19(28)29-2/h5-9,11H,1,3-4,10,25H2,2H3.
What are the key properties of methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate?
methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate has a molecular weight of 409.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate is sourced from PubChem (CID 71002301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).