N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide

C26H25ClFN5O2 — CID 53115779

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
SMILESO=C(CCc1nc(N2CCCCC2)c2c(-c3ccccc3)noc2n1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN5O2/c27-20-15-19(28)10-9-18(20)16-29-22(34)12-11-21-30-25(33-13-5-2-6-14-33)23-24(32-35-26(23)31-21)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,29,34)
InChIKeyGUDODEKVUJTDQW-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.32
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide

N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide (PubChem CID 53115779) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
PubChem CID53115779
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
SMILESO=C(CCc1nc(N2CCCCC2)c2c(-c3ccccc3)noc2n1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN5O2/c27-20-15-19(28)10-9-18(20)16-29-22(34)12-11-21-30-25(33-13-5-2-6-14-33)23-24(32-35-26(23)31-21)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,29,34)
InChIKeyGUDODEKVUJTDQW-UHFFFAOYSA-N
XLogP5.32
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide (CID 53115779) is N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide is O=C(CCc1nc(N2CCCCC2)c2c(-c3ccccc3)noc2n1)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide?
The InChIKey is GUDODEKVUJTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c27-20-15-19(28)10-9-18(20)16-29-22(34)12-11-21-30-25(33-13-5-2-6-14-33)23-24(32-35-26(23)31-21)17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,29,34).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide has a molecular weight of 493.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 53115779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).