(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid

C20H16ClF2N3O2 — CID 142278694

IUPAC(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(F)c4)c23)C1
InChIInChI=1S/C20H16ClF2N3O2/c21-14-5-3-11(8-16(14)23)13-4-6-15(22)18-17(13)19(25-10-24-18)26-7-1-2-12(9-26)20(27)28/h3-6,8,10,12H,1-2,7,9H2,(H,27,28)/t12-/m1/s1
InChIKeyUMQKIBXKWTXJOO-GFCCVEGCSA-N
MW403.82 g/mol
LogP4.53
Rot. Bonds3

About (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid

(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 142278694) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID142278694
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(F)c4)c23)C1
InChIInChI=1S/C20H16ClF2N3O2/c21-14-5-3-11(8-16(14)23)13-4-6-15(22)18-17(13)19(25-10-24-18)26-7-1-2-12(9-26)20(27)28/h3-6,8,10,12H,1-2,7,9H2,(H,27,28)/t12-/m1/s1
InChIKeyUMQKIBXKWTXJOO-GFCCVEGCSA-N
XLogP4.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid (CID 142278694) is (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(F)c4)c23)C1.
What is the InChIKey of (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is UMQKIBXKWTXJOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c21-14-5-3-11(8-16(14)23)13-4-6-15(22)18-17(13)19(25-10-24-18)26-7-1-2-12(9-26)20(27)28/h3-6,8,10,12H,1-2,7,9H2,(H,27,28)/t12-/m1/s1.
What are the key properties of (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid?
(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 403.82 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 142278694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).