N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide

C22H23F2N3O2 — CID 66679784

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C22H23F2N3O2/c1-26(14-17-12-20(24)9-10-21(17)29-2)22(28)4-3-11-27-15-18(13-25-27)16-5-7-19(23)8-6-16/h5-10,12-13,15H,3-4,11,14H2,1-2H3
InChIKeyOBKLRVUJTOUWLD-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.28
Rot. Bonds8

About N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide

N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide (PubChem CID 66679784) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide
PubChem CID66679784
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C22H23F2N3O2/c1-26(14-17-12-20(24)9-10-21(17)29-2)22(28)4-3-11-27-15-18(13-25-27)16-5-7-19(23)8-6-16/h5-10,12-13,15H,3-4,11,14H2,1-2H3
InChIKeyOBKLRVUJTOUWLD-UHFFFAOYSA-N
XLogP4.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide (CID 66679784) is N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide is COc1ccc(F)cc1CN(C)C(=O)CCCn1cc(-c2ccc(F)cc2)cn1.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide?
The InChIKey is OBKLRVUJTOUWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-26(14-17-12-20(24)9-10-21(17)29-2)22(28)4-3-11-27-15-18(13-25-27)16-5-7-19(23)8-6-16/h5-10,12-13,15H,3-4,11,14H2,1-2H3.
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide?
N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide has a molecular weight of 399.44 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-4-[4-(4-fluorophenyl)pyrazol-1-yl]-N-methylbutanamide is sourced from PubChem (CID 66679784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).