N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

C24H21ClFN5O2 — CID 46364213

IUPACN-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CCN(c2ncnc3onc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C24H21ClFN5O2/c1-14-2-5-17(25)12-19(14)29-23(32)16-8-10-31(11-9-16)22-20-21(15-3-6-18(26)7-4-15)30-33-24(20)28-13-27-22/h2-7,12-13,16H,8-11H2,1H3,(H,29,32)
InChIKeyKYBBGTXTSVADIC-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.24
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 46364213) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID46364213
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC NameN-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CCN(c2ncnc3onc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C24H21ClFN5O2/c1-14-2-5-17(25)12-19(14)29-23(32)16-8-10-31(11-9-16)22-20-21(15-3-6-18(26)7-4-15)30-33-24(20)28-13-27-22/h2-7,12-13,16H,8-11H2,1H3,(H,29,32)
InChIKeyKYBBGTXTSVADIC-UHFFFAOYSA-N
XLogP5.24
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 46364213) is N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)C1CCN(c2ncnc3onc(-c4ccc(F)cc4)c23)CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is KYBBGTXTSVADIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-14-2-5-17(25)12-19(14)29-23(32)16-8-10-31(11-9-16)22-20-21(15-3-6-18(26)7-4-15)30-33-24(20)28-13-27-22/h2-7,12-13,16H,8-11H2,1H3,(H,29,32).
What are the key properties of N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 465.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46364213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).