ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate

C24H21F3N2O2 — CID 57479001

IUPACethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O2/c1-2-31-23(30)19-12-17(15-8-9-15)10-11-21(19)29-18-13-20(24(25,26)27)22(28-14-18)16-6-4-3-5-7-16/h3-7,10-15,29H,2,8-9H2,1H3
InChIKeyUGZFWSFMSGEZOF-UHFFFAOYSA-N
MW426.44 g/mol
LogP6.57
Rot. Bonds6

About ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate

ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate (PubChem CID 57479001) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
PubChem CID57479001
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Nameethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O2/c1-2-31-23(30)19-12-17(15-8-9-15)10-11-21(19)29-18-13-20(24(25,26)27)22(28-14-18)16-6-4-3-5-7-16/h3-7,10-15,29H,2,8-9H2,1H3
InChIKeyUGZFWSFMSGEZOF-UHFFFAOYSA-N
XLogP6.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate (CID 57479001) is ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate is CCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The InChIKey is UGZFWSFMSGEZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c1-2-31-23(30)19-12-17(15-8-9-15)10-11-21(19)29-18-13-20(24(25,26)27)22(28-14-18)16-6-4-3-5-7-16/h3-7,10-15,29H,2,8-9H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate has a molecular weight of 426.44 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 57479001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).