1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide

C20H16F6N2O2 — CID 127043076

IUPAC1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESCC(=O)N1c2ccccc2CCC1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2/c1-11(29)28-16-5-3-2-4-12(16)6-7-17(28)18(30)27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h2-5,8-10,17H,6-7H2,1H3,(H,27,30)
InChIKeyAOJBPKCSKMEVBL-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.03
Rot. Bonds2

About 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide

1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 127043076) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID127043076
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESCC(=O)N1c2ccccc2CCC1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2/c1-11(29)28-16-5-3-2-4-12(16)6-7-17(28)18(30)27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h2-5,8-10,17H,6-7H2,1H3,(H,27,30)
InChIKeyAOJBPKCSKMEVBL-UHFFFAOYSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide (CID 127043076) is 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide is CC(=O)N1c2ccccc2CCC1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is AOJBPKCSKMEVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c1-11(29)28-16-5-3-2-4-12(16)6-7-17(28)18(30)27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h2-5,8-10,17H,6-7H2,1H3,(H,27,30).
What are the key properties of 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide?
1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 127043076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).