methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate

C22H19ClF4N2O4 — CID 68727718

IUPACmethyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIInChI=1S/C22H19ClF4N2O4/c1-11(16-4-3-12(9-17(16)23)19(31)33-2)28-20(32)21(5-6-21)29-18(30)13-7-14(22(25,26)27)10-15(24)8-13/h3-4,7-11H,5-6H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyKKFLWSDMDWIYCD-UHFFFAOYSA-N
MW486.85 g/mol
LogP4.42
Rot. Bonds6

About methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate

methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate (PubChem CID 68727718) has the molecular formula C22H19ClF4N2O4 and a molecular weight of 486.85 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
PubChem CID68727718
Molecular FormulaC22H19ClF4N2O4
Molecular Weight486.85 g/mol
Exact Mass486.10
IUPAC Namemethyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIInChI=1S/C22H19ClF4N2O4/c1-11(16-4-3-12(9-17(16)23)19(31)33-2)28-20(32)21(5-6-21)29-18(30)13-7-14(22(25,26)27)10-15(24)8-13/h3-4,7-11H,5-6H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyKKFLWSDMDWIYCD-UHFFFAOYSA-N
XLogP4.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 42605950
methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate
CID 68730490
3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide
CID 71025757
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen
CID 158633917
N-[1-[[(1R)-1-[4-[di(propan-2-yl)carbamoyl]phenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 42606995
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119795506
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate
CID 68730493
methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
CID 46530264
N-[1-[1-[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]ethylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854518
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120634609

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate (CID 68727718) is methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate?
The InChIKey is KKFLWSDMDWIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N2O4/c1-11(16-4-3-12(9-17(16)23)19(31)33-2)28-20(32)21(5-6-21)29-18(30)13-7-14(22(25,26)27)10-15(24)8-13/h3-4,7-11H,5-6H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate?
methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate has a molecular weight of 486.85 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 68727718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).