N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

C27H21F3N2O3 — CID 134511483

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
SMILESCOCc1c(C(=O)NC2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)cccc12
InChIInChI=1S/C27H21F3N2O3/c1-34-14-21-17-7-4-6-16(19-11-15(28)12-22(29)25(19)30)26(17)31-13-20(21)27(33)32-23-9-10-35-24-8-3-2-5-18(23)24/h2-8,11-13,23H,9-10,14H2,1H3,(H,32,33)
InChIKeySIDAGZDAGDVSHJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.72
Rot. Bonds5

About N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (PubChem CID 134511483) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
PubChem CID134511483
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
SMILESCOCc1c(C(=O)NC2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)cccc12
InChIInChI=1S/C27H21F3N2O3/c1-34-14-21-17-7-4-6-16(19-11-15(28)12-22(29)25(19)30)26(17)31-13-20(21)27(33)32-23-9-10-35-24-8-3-2-5-18(23)24/h2-8,11-13,23H,9-10,14H2,1H3,(H,32,33)
InChIKeySIDAGZDAGDVSHJ-UHFFFAOYSA-N
XLogP5.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (CID 134511483) is N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is COCc1c(C(=O)NC2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)cccc12.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The InChIKey is SIDAGZDAGDVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-34-14-21-17-7-4-6-16(19-11-15(28)12-22(29)25(19)30)26(17)31-13-20(21)27(33)32-23-9-10-35-24-8-3-2-5-18(23)24/h2-8,11-13,23H,9-10,14H2,1H3,(H,32,33).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is sourced from PubChem (CID 134511483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).