1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate

C34H30FN3O3 — CID 142789913

IUPAC1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate
SMILESCc1noc(-c2ccc(-c3ccc(C(C)OC(=O)C4CC4)cc3)cc2)c1Nc1cccc(Cc2cccc(F)c2)n1
InChIInChI=1S/C34H30FN3O3/c1-21-32(37-31-8-4-7-30(36-31)20-23-5-3-6-29(35)19-23)33(41-38-21)27-15-13-26(14-16-27)25-11-9-24(10-12-25)22(2)40-34(39)28-17-18-28/h3-16,19,22,28H,17-18,20H2,1-2H3,(H,36,37)
InChIKeyZFOLCKXNZJBASZ-UHFFFAOYSA-N
MW547.63 g/mol
LogP8.20
Rot. Bonds9

About 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate

1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate (PubChem CID 142789913) has the molecular formula C34H30FN3O3 and a molecular weight of 547.63 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate
PubChem CID142789913
Molecular FormulaC34H30FN3O3
Molecular Weight547.63 g/mol
Exact Mass547.23
IUPAC Name1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate
SMILESCc1noc(-c2ccc(-c3ccc(C(C)OC(=O)C4CC4)cc3)cc2)c1Nc1cccc(Cc2cccc(F)c2)n1
InChIInChI=1S/C34H30FN3O3/c1-21-32(37-31-8-4-7-30(36-31)20-23-5-3-6-29(35)19-23)33(41-38-21)27-15-13-26(14-16-27)25-11-9-24(10-12-25)22(2)40-34(39)28-17-18-28/h3-16,19,22,28H,17-18,20H2,1-2H3,(H,36,37)
InChIKeyZFOLCKXNZJBASZ-UHFFFAOYSA-N
XLogP8.20
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
The IUPAC name of 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate (CID 142789913) is 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
The canonical SMILES for 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate is Cc1noc(-c2ccc(-c3ccc(C(C)OC(=O)C4CC4)cc3)cc2)c1Nc1cccc(Cc2cccc(F)c2)n1.
What is the InChIKey of 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
The InChIKey is ZFOLCKXNZJBASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O3/c1-21-32(37-31-8-4-7-30(36-31)20-23-5-3-6-29(35)19-23)33(41-38-21)27-15-13-26(14-16-27)25-11-9-24(10-12-25)22(2)40-34(39)28-17-18-28/h3-16,19,22,28H,17-18,20H2,1-2H3,(H,36,37).
What are the key properties of 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate has a molecular weight of 547.63 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 142789913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).