[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C24H29FN2O4S — CID 71784883

IUPAC[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(COCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN2O4S/c25-22-7-3-19(4-8-22)17-31-18-20-11-15-26(16-12-20)24(28)21-5-9-23(10-6-21)32(29,30)27-13-1-2-14-27/h3-10,20H,1-2,11-18H2
InChIKeySYHMMSYQLMNXTL-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.68
Rot. Bonds7

About [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 71784883) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID71784883
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(COCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN2O4S/c25-22-7-3-19(4-8-22)17-31-18-20-11-15-26(16-12-20)24(28)21-5-9-23(10-6-21)32(29,30)27-13-1-2-14-27/h3-10,20H,1-2,11-18H2
InChIKeySYHMMSYQLMNXTL-UHFFFAOYSA-N
XLogP3.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 71784883) is [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(COCc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is SYHMMSYQLMNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c25-22-7-3-19(4-8-22)17-31-18-20-11-15-26(16-12-20)24(28)21-5-9-23(10-6-21)32(29,30)27-13-1-2-14-27/h3-10,20H,1-2,11-18H2.
What are the key properties of [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 460.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 71784883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).