1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine

C29H35FN4O3S — CID 45218226

IUPAC1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1
InChIInChI=1S/C29H35FN4O3S/c1-23-7-8-26(30)19-29(23)38(35,36)34-12-9-27(10-13-34)37-28-6-2-4-24(18-28)21-32-14-16-33(17-15-32)22-25-5-3-11-31-20-25/h2-8,11,18-20,27H,9-10,12-17,21-22H2,1H3
InChIKeyNONLPRAQAPLNID-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.08
Rot. Bonds8

About 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine

1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 45218226) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine
PubChem CID45218226
Molecular FormulaC29H35FN4O3S
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1
InChIInChI=1S/C29H35FN4O3S/c1-23-7-8-26(30)19-29(23)38(35,36)34-12-9-27(10-13-34)37-28-6-2-4-24(18-28)21-32-14-16-33(17-15-32)22-25-5-3-11-31-20-25/h2-8,11,18-20,27H,9-10,12-17,21-22H2,1H3
InChIKeyNONLPRAQAPLNID-UHFFFAOYSA-N
XLogP4.08
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine with MolForge

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Related Compounds

(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 30726225
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
4-(3-ethylphenoxy)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110420735
3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxypyridine
CID 90566210
1-[(3-cyclopentyloxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112844466
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 110709179
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 39627744
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245
3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;propane
CID 142870934

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine (CID 45218226) is 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine is Cc1ccc(F)cc1S(=O)(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1.
What is the InChIKey of 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is NONLPRAQAPLNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-23-7-8-26(30)19-29(23)38(35,36)34-12-9-27(10-13-34)37-28-6-2-4-24(18-28)21-32-14-16-33(17-15-32)22-25-5-3-11-31-20-25/h2-8,11,18-20,27H,9-10,12-17,21-22H2,1H3.
What are the key properties of 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine?
1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 538.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 45218226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).