N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide

C22H22FN5O2 — CID 142580551

IUPACN-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide
SMILESCc1nc(C(=O)N2CCCc3cc(C(C)C(=O)Nc4ccc(F)cc4)ccc32)n[nH]1
InChIInChI=1S/C22H22FN5O2/c1-13(21(29)25-18-8-6-17(23)7-9-18)15-5-10-19-16(12-15)4-3-11-28(19)22(30)20-24-14(2)26-27-20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyBGJMLEUVWUDTFB-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.59
Rot. Bonds4

About N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide

N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide (PubChem CID 142580551) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide
PubChem CID142580551
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide
SMILESCc1nc(C(=O)N2CCCc3cc(C(C)C(=O)Nc4ccc(F)cc4)ccc32)n[nH]1
InChIInChI=1S/C22H22FN5O2/c1-13(21(29)25-18-8-6-17(23)7-9-18)15-5-10-19-16(12-15)4-3-11-28(19)22(30)20-24-14(2)26-27-20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyBGJMLEUVWUDTFB-UHFFFAOYSA-N
XLogP3.59
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide (CID 142580551) is N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide is Cc1nc(C(=O)N2CCCc3cc(C(C)C(=O)Nc4ccc(F)cc4)ccc32)n[nH]1.
What is the InChIKey of N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide?
The InChIKey is BGJMLEUVWUDTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-13(21(29)25-18-8-6-17(23)7-9-18)15-5-10-19-16(12-15)4-3-11-28(19)22(30)20-24-14(2)26-27-20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide?
N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide has a molecular weight of 407.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]propanamide is sourced from PubChem (CID 142580551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).