1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one

C30H34F3N3O3 — CID 149135934

IUPAC1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
SMILESCc1c(C(=O)CCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(C5CC5)cc4)CC3)cc12
InChIInChI=1S/C30H34F3N3O3/c1-20-25(28(37)3-2-16-39-19-30(31,32)33)10-11-27-26(20)18-36(34-27)17-21-12-14-35(15-13-21)29(38)24-8-6-23(7-9-24)22-4-5-22/h6-11,18,21-22H,2-5,12-17,19H2,1H3
InChIKeyREJACRBSEGMSNG-UHFFFAOYSA-N
MW541.61 g/mol
LogP6.32
Rot. Bonds10

About 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one

1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one (PubChem CID 149135934) has the molecular formula C30H34F3N3O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
PubChem CID149135934
Molecular FormulaC30H34F3N3O3
Molecular Weight541.61 g/mol
Exact Mass541.26
IUPAC Name1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
SMILESCc1c(C(=O)CCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(C5CC5)cc4)CC3)cc12
InChIInChI=1S/C30H34F3N3O3/c1-20-25(28(37)3-2-16-39-19-30(31,32)33)10-11-27-26(20)18-36(34-27)17-21-12-14-35(15-13-21)29(38)24-8-6-23(7-9-24)22-4-5-22/h6-11,18,21-22H,2-5,12-17,19H2,1H3
InChIKeyREJACRBSEGMSNG-UHFFFAOYSA-N
XLogP6.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997
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
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
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-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
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-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 149202889
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one?
The IUPAC name of 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one (CID 149135934) is 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one?
The canonical SMILES for 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one is Cc1c(C(=O)CCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(C5CC5)cc4)CC3)cc12.
What is the InChIKey of 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one?
The InChIKey is REJACRBSEGMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c1-20-25(28(37)3-2-16-39-19-30(31,32)33)10-11-27-26(20)18-36(34-27)17-21-12-14-35(15-13-21)29(38)24-8-6-23(7-9-24)22-4-5-22/h6-11,18,21-22H,2-5,12-17,19H2,1H3.
What are the key properties of 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one?
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one has a molecular weight of 541.61 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one is sourced from PubChem (CID 149135934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).