4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one

C30H28F4N4O2 — CID 157331547

IUPAC4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one
SMILESCc1c(C(=O)CCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cn5)cc4)CC3)cc12
InChIInChI=1S/C30H28F4N4O2/c1-19-24(28(39)10-13-30(32,33)34)7-9-27-25(19)18-38(36-27)17-20-11-14-37(15-12-20)29(40)22-4-2-21(3-5-22)26-8-6-23(31)16-35-26/h2-9,16,18,20H,10-15,17H2,1H3
InChIKeyBFIOIDLIJOQNHO-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.62
Rot. Bonds7

About 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one

4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one (PubChem CID 157331547) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one
PubChem CID157331547
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC Name4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one
SMILESCc1c(C(=O)CCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cn5)cc4)CC3)cc12
InChIInChI=1S/C30H28F4N4O2/c1-19-24(28(39)10-13-30(32,33)34)7-9-27-25(19)18-38(36-27)17-20-11-14-37(15-12-20)29(40)22-4-2-21(3-5-22)26-8-6-23(31)16-35-26/h2-9,16,18,20H,10-15,17H2,1H3
InChIKeyBFIOIDLIJOQNHO-UHFFFAOYSA-N
XLogP6.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934
4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
CID 148882603
2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582539
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
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-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581996
1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 147241210
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
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
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one?
The IUPAC name of 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) is 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one is Cc1c(C(=O)CCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cn5)cc4)CC3)cc12.
What is the InChIKey of 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one?
The InChIKey is BFIOIDLIJOQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c1-19-24(28(39)10-13-30(32,33)34)7-9-27-25(19)18-38(36-27)17-20-11-14-37(15-12-20)29(40)22-4-2-21(3-5-22)26-8-6-23(31)16-35-26/h2-9,16,18,20H,10-15,17H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one?
4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one has a molecular weight of 552.57 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]butan-1-one is sourced from PubChem (CID 157331547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).