3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C25H22FN3O — CID 10000989

IUPAC3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(N)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C25H22FN3O/c1-2-20(16-9-4-3-5-10-16)29-25(30)22-19-13-6-7-14-21(19)28-24(23(22)27)17-11-8-12-18(26)15-17/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyNVWGATMYFMKIAB-FQEVSTJZSA-N
MW399.47 g/mol
LogP5.50
Rot. Bonds5

About 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 10000989) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID10000989
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(N)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C25H22FN3O/c1-2-20(16-9-4-3-5-10-16)29-25(30)22-19-13-6-7-14-21(19)28-24(23(22)27)17-11-8-12-18(26)15-17/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyNVWGATMYFMKIAB-FQEVSTJZSA-N
XLogP5.50
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 10000989) is 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(N)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is NVWGATMYFMKIAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-2-20(16-9-4-3-5-10-16)29-25(30)22-19-13-6-7-14-21(19)28-24(23(22)27)17-11-8-12-18(26)15-17/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1.
What are the key properties of 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-fluorophenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 10000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).