1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

C32H34FN3O3 — CID 147241210

IUPAC1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccccc5)c(F)c4)CC3)cc2c1C
InChIInChI=1S/C32H34FN3O3/c1-22-26(31(37)9-6-18-39-2)12-13-30-28(22)21-36(34-30)20-23-14-16-35(17-15-23)32(38)25-10-11-27(29(33)19-25)24-7-4-3-5-8-24/h3-5,7-8,10-13,19,21,23H,6,9,14-18,20H2,1-2H3
InChIKeyCKUSMLCWBUHHAD-UHFFFAOYSA-N
MW527.64 g/mol
LogP6.31
Rot. Bonds9

About 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (PubChem CID 147241210) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
PubChem CID147241210
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC Name1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccccc5)c(F)c4)CC3)cc2c1C
InChIInChI=1S/C32H34FN3O3/c1-22-26(31(37)9-6-18-39-2)12-13-30-28(22)21-36(34-30)20-23-14-16-35(17-15-23)32(38)25-10-11-27(29(33)19-25)24-7-4-3-5-8-24/h3-5,7-8,10-13,19,21,23H,6,9,14-18,20H2,1-2H3
InChIKeyCKUSMLCWBUHHAD-UHFFFAOYSA-N
XLogP6.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one with MolForge

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Related Compounds

1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 149202889
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-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 152999370
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934
4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride
CID 159556667
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
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-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
2-[[1-[4-(4-methoxy-2-methylphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582541

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (CID 147241210) is 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is COCCCC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccccc5)c(F)c4)CC3)cc2c1C.
What is the InChIKey of 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The InChIKey is CKUSMLCWBUHHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-22-26(31(37)9-6-18-39-2)12-13-30-28(22)21-36(34-30)20-23-14-16-35(17-15-23)32(38)25-10-11-27(29(33)19-25)24-7-4-3-5-8-24/h3-5,7-8,10-13,19,21,23H,6,9,14-18,20H2,1-2H3.
What are the key properties of 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one has a molecular weight of 527.64 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 147241210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).