methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate

C17H18F3NO3 — CID 146099987

IUPACmethyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3NO3/c1-24-14(22)7-2-3-10-21-15(23)16(8-9-16)12-5-4-6-13(11-12)17(18,19)20/h2,4-7,11H,3,8-10H2,1H3,(H,21,23)/b7-2+
InChIKeyFMJDMQSXIKEERL-FARCUNLSSA-N
MW341.33 g/mol
LogP2.97
Rot. Bonds6

About methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate

methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate (PubChem CID 146099987) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate
PubChem CID146099987
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Namemethyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3NO3/c1-24-14(22)7-2-3-10-21-15(23)16(8-9-16)12-5-4-6-13(11-12)17(18,19)20/h2,4-7,11H,3,8-10H2,1H3,(H,21,23)/b7-2+
InChIKeyFMJDMQSXIKEERL-FARCUNLSSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
3-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]propanoic acid
CID 119177258
N-[2-(4-aminophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119549712
N-(2-ethoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51092273
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86888597
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 4782994
N-(2-amino-2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119529643
N-(furan-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 51123307
N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 47889696
N-[(3-hydroxycyclohexyl)methyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 111459667
N-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 146154637
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate (CID 146099987) is methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)C1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate?
The InChIKey is FMJDMQSXIKEERL-FARCUNLSSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-24-14(22)7-2-3-10-21-15(23)16(8-9-16)12-5-4-6-13(11-12)17(18,19)20/h2,4-7,11H,3,8-10H2,1H3,(H,21,23)/b7-2+.
What are the key properties of methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate?
methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate has a molecular weight of 341.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]pent-2-enoate is sourced from PubChem (CID 146099987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).