[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C28H33FN4O4S — CID 155092572

IUPAC[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CCO)(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H33FN4O4S/c1-38(36,37)33-16-14-32(15-17-33)27(35)24-20-30-25-8-7-22(29)19-23(25)26(24)31-12-9-28(10-13-31,11-18-34)21-5-3-2-4-6-21/h2-8,19-20,34H,9-18H2,1H3
InChIKeyTVUVOEREBGGESQ-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.01
Rot. Bonds6

About [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 155092572) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID155092572
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CCO)(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H33FN4O4S/c1-38(36,37)33-16-14-32(15-17-33)27(35)24-20-30-25-8-7-22(29)19-23(25)26(24)31-12-9-28(10-13-31,11-18-34)21-5-3-2-4-6-21/h2-8,19-20,34H,9-18H2,1H3
InChIKeyTVUVOEREBGGESQ-UHFFFAOYSA-N
XLogP3.01
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 155092572) is [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CCO)(c3ccccc3)CC2)CC1.
What is the InChIKey of [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is TVUVOEREBGGESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-38(36,37)33-16-14-32(15-17-33)27(35)24-20-30-25-8-7-22(29)19-23(25)26(24)31-12-9-28(10-13-31,11-18-34)21-5-3-2-4-6-21/h2-8,19-20,34H,9-18H2,1H3.
What are the key properties of [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 540.66 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 155092572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).