methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

C23H21F5N2O4 — CID 10311064

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc([C@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C23H21F5N2O4/c1-12(29-21(33)22(8-9-22)30-18(31)11-23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)19(15)20(32)34-2/h3-7,10,12H,8-9,11H2,1-2H3,(H,29,33)(H,30,31)/t12-/m0/s1
InChIKeyDJQUIJAELZJTLQ-LBPRGKRZSA-N
MW484.42 g/mol
LogP4.20
Rot. Bonds7

About methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 10311064) has the molecular formula C23H21F5N2O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
PubChem CID10311064
Molecular FormulaC23H21F5N2O4
Molecular Weight484.42 g/mol
Exact Mass484.14
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc([C@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C23H21F5N2O4/c1-12(29-21(33)22(8-9-22)30-18(31)11-23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)19(15)20(32)34-2/h3-7,10,12H,8-9,11H2,1-2H3,(H,29,33)(H,30,31)/t12-/m0/s1
InChIKeyDJQUIJAELZJTLQ-LBPRGKRZSA-N
XLogP4.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (CID 10311064) is methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc([C@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
The InChIKey is DJQUIJAELZJTLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F5N2O4/c1-12(29-21(33)22(8-9-22)30-18(31)11-23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)19(15)20(32)34-2/h3-7,10,12H,8-9,11H2,1-2H3,(H,29,33)(H,30,31)/t12-/m0/s1.
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 484.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 10311064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).