N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide

C28H29FN2O2 — CID 58859900

IUPACN-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide
SMILESCC(C)CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H29FN2O2/c1-19(2)17-27(32)31(23-9-5-4-6-10-23)26-18-20(3)30(25-12-8-7-11-24(25)26)28(33)21-13-15-22(29)16-14-21/h4-16,19-20,26H,17-18H2,1-3H3
InChIKeyOAEZJKAVKZNCNA-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.39
Rot. Bonds5

About N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide

N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide (PubChem CID 58859900) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide
PubChem CID58859900
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC NameN-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide
SMILESCC(C)CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H29FN2O2/c1-19(2)17-27(32)31(23-9-5-4-6-10-23)26-18-20(3)30(25-12-8-7-11-24(25)26)28(33)21-13-15-22(29)16-14-21/h4-16,19-20,26H,17-18H2,1-3H3
InChIKeyOAEZJKAVKZNCNA-UHFFFAOYSA-N
XLogP6.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide?
The IUPAC name of N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide (CID 58859900) is N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide.
What is the SMILES notation for N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide?
The canonical SMILES for N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide is CC(C)CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide?
The InChIKey is OAEZJKAVKZNCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-19(2)17-27(32)31(23-9-5-4-6-10-23)26-18-20(3)30(25-12-8-7-11-24(25)26)28(33)21-13-15-22(29)16-14-21/h4-16,19-20,26H,17-18H2,1-3H3.
What are the key properties of N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide?
N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide has a molecular weight of 444.55 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide is sourced from PubChem (CID 58859900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).