2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid

C21H19F3N2O3 — CID 163235788

IUPAC2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
SMILESC=CC(=O)NC1Cc2c(CC(=O)O)cccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F3N2O3/c1-2-19(27)25-15-11-17-13(10-20(28)29)4-3-5-18(17)26(12-15)16-8-6-14(7-9-16)21(22,23)24/h2-9,15H,1,10-12H2,(H,25,27)(H,28,29)
InChIKeyZJTYAFWDCXCMJE-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.70
Rot. Bonds5

About 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid

2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid (PubChem CID 163235788) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
PubChem CID163235788
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
SMILESC=CC(=O)NC1Cc2c(CC(=O)O)cccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F3N2O3/c1-2-19(27)25-15-11-17-13(10-20(28)29)4-3-5-18(17)26(12-15)16-8-6-14(7-9-16)21(22,23)24/h2-9,15H,1,10-12H2,(H,25,27)(H,28,29)
InChIKeyZJTYAFWDCXCMJE-UHFFFAOYSA-N
XLogP3.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid?
The IUPAC name of 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid (CID 163235788) is 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid is C=CC(=O)NC1Cc2c(CC(=O)O)cccc2N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid?
The InChIKey is ZJTYAFWDCXCMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-2-19(27)25-15-11-17-13(10-20(28)29)4-3-5-18(17)26(12-15)16-8-6-14(7-9-16)21(22,23)24/h2-9,15H,1,10-12H2,(H,25,27)(H,28,29).
What are the key properties of 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid?
2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid has a molecular weight of 404.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid is sourced from PubChem (CID 163235788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).