N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C27H21FN4O2 — CID 69209266

IUPACN-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(C=CC(=O)Nc2ccc(Cc3nc4ccccc4o3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O2/c1-32-27(19-8-11-21(28)12-9-19)20(17-29-32)10-15-25(33)30-22-13-6-18(7-14-22)16-26-31-23-4-2-3-5-24(23)34-26/h2-15,17H,16H2,1H3,(H,30,33)
InChIKeyOAUBAPIYWZGHDA-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.61
Rot. Bonds6

About N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69209266) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID69209266
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC NameN-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(C=CC(=O)Nc2ccc(Cc3nc4ccccc4o3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O2/c1-32-27(19-8-11-21(28)12-9-19)20(17-29-32)10-15-25(33)30-22-13-6-18(7-14-22)16-26-31-23-4-2-3-5-24(23)34-26/h2-15,17H,16H2,1H3,(H,30,33)
InChIKeyOAUBAPIYWZGHDA-UHFFFAOYSA-N
XLogP5.61
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69209266) is N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is Cn1ncc(C=CC(=O)Nc2ccc(Cc3nc4ccccc4o3)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is OAUBAPIYWZGHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-32-27(19-8-11-21(28)12-9-19)20(17-29-32)10-15-25(33)30-22-13-6-18(7-14-22)16-26-31-23-4-2-3-5-24(23)34-26/h2-15,17H,16H2,1H3,(H,30,33).
What are the key properties of N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 452.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69209266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).