(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide

C17H17F3N2O3 — CID 172889716

IUPAC(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide
SMILESC=CC(=O)N[C@H]1C=C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)c(C)c2)C1
InChIInChI=1S/C17H17F3N2O3/c1-3-15(23)21-13-5-4-11(9-13)16(24)22-12-6-7-14(10(2)8-12)25-17(18,19)20/h3-8,11,13H,1,9H2,2H3,(H,21,23)(H,22,24)/t11-,13+/m1/s1
InChIKeyBMJUAWNEXMMLQX-YPMHNXCESA-N
MW354.33 g/mol
LogP3.08
Rot. Bonds5

About (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide

(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide (PubChem CID 172889716) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide
PubChem CID172889716
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide
SMILESC=CC(=O)N[C@H]1C=C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)c(C)c2)C1
InChIInChI=1S/C17H17F3N2O3/c1-3-15(23)21-13-5-4-11(9-13)16(24)22-12-6-7-14(10(2)8-12)25-17(18,19)20/h3-8,11,13H,1,9H2,2H3,(H,21,23)(H,22,24)/t11-,13+/m1/s1
InChIKeyBMJUAWNEXMMLQX-YPMHNXCESA-N
XLogP3.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide with MolForge

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Related Compounds

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 134297449
2-chloro-N-[3-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 166430570
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
3-amino-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119794829
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 144935184
4-amino-N-(3-chloro-4-methylphenyl)cyclopent-2-ene-1-carboxamide
CID 79211066
N-[3-bromo-4-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 107336439
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
4-[(3-bromo-4-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79215986
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]oxolane-3-carboxamide
CID 107336426
4-amino-N-(4-methyl-3-nitrophenyl)cyclopent-2-ene-1-carboxamide
CID 79211476

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide?
The IUPAC name of (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide (CID 172889716) is (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide?
The canonical SMILES for (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide is C=CC(=O)N[C@H]1C=C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)c(C)c2)C1.
What is the InChIKey of (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide?
The InChIKey is BMJUAWNEXMMLQX-YPMHNXCESA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-3-15(23)21-13-5-4-11(9-13)16(24)22-12-6-7-14(10(2)8-12)25-17(18,19)20/h3-8,11,13H,1,9H2,2H3,(H,21,23)(H,22,24)/t11-,13+/m1/s1.
What are the key properties of (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide?
(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide has a molecular weight of 354.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 172889716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).