5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid

C20H19FN4O2 — CID 142798652

IUPAC5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
SMILESN[C@H]1CN(c2ccc(C(=O)O)c3ncncc23)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c21-13-3-1-12(2-4-13)14-7-8-25(10-17(14)22)18-6-5-15(20(26)27)19-16(18)9-23-11-24-19/h1-6,9,11,14,17H,7-8,10,22H2,(H,26,27)/t14-,17+/m1/s1
InChIKeyKYQNYECXQHALBH-PBHICJAKSA-N
MW366.40 g/mol
LogP2.79
Rot. Bonds3

About 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid

5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid (PubChem CID 142798652) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
PubChem CID142798652
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
SMILESN[C@H]1CN(c2ccc(C(=O)O)c3ncncc23)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c21-13-3-1-12(2-4-13)14-7-8-25(10-17(14)22)18-6-5-15(20(26)27)19-16(18)9-23-11-24-19/h1-6,9,11,14,17H,7-8,10,22H2,(H,26,27)/t14-,17+/m1/s1
InChIKeyKYQNYECXQHALBH-PBHICJAKSA-N
XLogP2.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
The IUPAC name of 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid (CID 142798652) is 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid.
What is the SMILES notation for 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
The canonical SMILES for 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid is N[C@H]1CN(c2ccc(C(=O)O)c3ncncc23)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
The InChIKey is KYQNYECXQHALBH-PBHICJAKSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-13-3-1-12(2-4-13)14-7-8-25(10-17(14)22)18-6-5-15(20(26)27)19-16(18)9-23-11-24-19/h1-6,9,11,14,17H,7-8,10,22H2,(H,26,27)/t14-,17+/m1/s1.
What are the key properties of 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid is sourced from PubChem (CID 142798652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).