methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate

C27H22F5NO3 — CID 21112948

IUPACmethyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C27H22F5NO3/c1-35-26(34)17-9-16(10-20(33)11-17)21-3-2-4-22(21)23-12-18(27(30,31)32)6-8-25(23)36-14-15-5-7-19(28)13-24(15)29/h5-13H,2-4,14,33H2,1H3
InChIKeyCVEUHQOIXPMSQK-UHFFFAOYSA-N
MW503.47 g/mol
LogP7.03
Rot. Bonds6

About methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate

methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate (PubChem CID 21112948) has the molecular formula C27H22F5NO3 and a molecular weight of 503.47 g/mol. Its IUPAC name is methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
PubChem CID21112948
Molecular FormulaC27H22F5NO3
Molecular Weight503.47 g/mol
Exact Mass503.15
IUPAC Namemethyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C27H22F5NO3/c1-35-26(34)17-9-16(10-20(33)11-17)21-3-2-4-22(21)23-12-18(27(30,31)32)6-8-25(23)36-14-15-5-7-19(28)13-24(15)29/h5-13H,2-4,14,33H2,1H3
InChIKeyCVEUHQOIXPMSQK-UHFFFAOYSA-N
XLogP7.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The IUPAC name of methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate (CID 21112948) is methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate is COC(=O)c1cc(N)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1.
What is the InChIKey of methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The InChIKey is CVEUHQOIXPMSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5NO3/c1-35-26(34)17-9-16(10-20(33)11-17)21-3-2-4-22(21)23-12-18(27(30,31)32)6-8-25(23)36-14-15-5-7-19(28)13-24(15)29/h5-13H,2-4,14,33H2,1H3.
What are the key properties of methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate has a molecular weight of 503.47 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate is sourced from PubChem (CID 21112948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).