1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one

C32H34FN3O4S — CID 158682250

IUPAC1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
SMILESCc1c(C(=O)CCCS(C)(=O)=O)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc12
InChIInChI=1S/C32H34FN3O4S/c1-22-28(31(37)4-3-19-41(2,39)40)13-14-30-29(22)21-36(34-30)20-23-15-17-35(18-16-23)32(38)26-7-5-24(6-8-26)25-9-11-27(33)12-10-25/h5-14,21,23H,3-4,15-20H2,1-2H3
InChIKeyIFGYKAYRVGPBBR-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.71
Rot. Bonds9

About 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one

1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one (PubChem CID 158682250) has the molecular formula C32H34FN3O4S and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
PubChem CID158682250
Molecular FormulaC32H34FN3O4S
Molecular Weight575.71 g/mol
Exact Mass575.23
IUPAC Name1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
SMILESCc1c(C(=O)CCCS(C)(=O)=O)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc12
InChIInChI=1S/C32H34FN3O4S/c1-22-28(31(37)4-3-19-41(2,39)40)13-14-30-29(22)21-36(34-30)20-23-15-17-35(18-16-23)32(38)26-7-5-24(6-8-26)25-9-11-27(33)12-10-25/h5-14,21,23H,3-4,15-20H2,1-2H3
InChIKeyIFGYKAYRVGPBBR-UHFFFAOYSA-N
XLogP5.71
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one
CID 157331547
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
CID 148882603
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934
1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 147241210
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 149202889
2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582539
1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one
CID 157341417
2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581996
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 160997712
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2R)-oxan-2-yl]propan-1-one
CID 160997713

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one (CID 158682250) is 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one is Cc1c(C(=O)CCCS(C)(=O)=O)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc12.
What is the InChIKey of 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is IFGYKAYRVGPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4S/c1-22-28(31(37)4-3-19-41(2,39)40)13-14-30-29(22)21-36(34-30)20-23-15-17-35(18-16-23)32(38)26-7-5-24(6-8-26)25-9-11-27(33)12-10-25/h5-14,21,23H,3-4,15-20H2,1-2H3.
What are the key properties of 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one?
1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 575.71 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 158682250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).