methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate

C31H23F4NO4 — CID 157022013

IUPACmethyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H23F4NO4/c1-39-29(38)19-5-8-22(9-6-19)30(15-16-30)36-28(37)26-18-21(20-3-2-4-23(17-20)31(33,34)35)7-14-27(26)40-25-12-10-24(32)11-13-25/h2-14,17-18H,15-16H2,1H3,(H,36,37)
InChIKeyGJAFABVSTSMPFO-UHFFFAOYSA-N
MW549.52 g/mol
LogP7.51
Rot. Bonds7

About methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate (PubChem CID 157022013) has the molecular formula C31H23F4NO4 and a molecular weight of 549.52 g/mol. Its IUPAC name is methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate
PubChem CID157022013
Molecular FormulaC31H23F4NO4
Molecular Weight549.52 g/mol
Exact Mass549.16
IUPAC Namemethyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H23F4NO4/c1-39-29(38)19-5-8-22(9-6-19)30(15-16-30)36-28(37)26-18-21(20-3-2-4-23(17-20)31(33,34)35)7-14-27(26)40-25-12-10-24(32)11-13-25/h2-14,17-18H,15-16H2,1H3,(H,36,37)
InChIKeyGJAFABVSTSMPFO-UHFFFAOYSA-N
XLogP7.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 154628595
2,4,5-trimethoxy-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
CID 166186485
N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857
methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate
CID 142414802
methyl 4-[[[2-(4-fluorophenoxy)-5-pyridin-2-ylbenzoyl]amino]methyl]benzoate
CID 154628608
methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
CID 67958389
methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
CID 86697879
N-(3-phenyloxetan-3-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214182
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate (CID 157022013) is methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate?
The InChIKey is GJAFABVSTSMPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4NO4/c1-39-29(38)19-5-8-22(9-6-19)30(15-16-30)36-28(37)26-18-21(20-3-2-4-23(17-20)31(33,34)35)7-14-27(26)40-25-12-10-24(32)11-13-25/h2-14,17-18H,15-16H2,1H3,(H,36,37).
What are the key properties of methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate has a molecular weight of 549.52 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 157022013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).