1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone

C34H33FN2O3 — CID 157055824

IUPAC1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(C(=O)c4ccc(CC(=O)c5cccn5C)cc4)cc3)cc2F)CC1
InChIInChI=1S/C34H33FN2O3/c1-23-15-18-37(19-16-23)30-14-13-28(22-29(30)35)32(38)20-24-5-9-26(10-6-24)34(40)27-11-7-25(8-12-27)21-33(39)31-4-3-17-36(31)2/h3-14,17,22-23H,15-16,18-21H2,1-2H3
InChIKeyBQLMRWCJSLIQQL-UHFFFAOYSA-N
MW536.65 g/mol
LogP6.48
Rot. Bonds9

About 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone

1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone (PubChem CID 157055824) has the molecular formula C34H33FN2O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
PubChem CID157055824
Molecular FormulaC34H33FN2O3
Molecular Weight536.65 g/mol
Exact Mass536.25
IUPAC Name1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(C(=O)c4ccc(CC(=O)c5cccn5C)cc4)cc3)cc2F)CC1
InChIInChI=1S/C34H33FN2O3/c1-23-15-18-37(19-16-23)30-14-13-28(22-29(30)35)32(38)20-24-5-9-26(10-6-24)34(40)27-11-7-25(8-12-27)21-33(39)31-4-3-17-36(31)2/h3-14,17,22-23H,15-16,18-21H2,1-2H3
InChIKeyBQLMRWCJSLIQQL-UHFFFAOYSA-N
XLogP6.48
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone (CID 157055824) is 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone is CC1CCN(c2ccc(C(=O)Cc3ccc(C(=O)c4ccc(CC(=O)c5cccn5C)cc4)cc3)cc2F)CC1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
The InChIKey is BQLMRWCJSLIQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O3/c1-23-15-18-37(19-16-23)30-14-13-28(22-29(30)35)32(38)20-24-5-9-26(10-6-24)34(40)27-11-7-25(8-12-27)21-33(39)31-4-3-17-36(31)2/h3-14,17,22-23H,15-16,18-21H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone has a molecular weight of 536.65 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]ethanone is sourced from PubChem (CID 157055824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).