1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one

C30H35F3N4O4 — CID 147285549

IUPAC1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1c(C(=O)CCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc12
InChIInChI=1S/C30H35F3N4O4/c1-21-25(28(38)3-2-12-35-15-17-40-18-16-35)8-9-27-26(21)20-37(34-27)19-22-10-13-36(14-11-22)29(39)23-4-6-24(7-5-23)41-30(31,32)33/h4-9,20,22H,2-3,10-19H2,1H3
InChIKeyCTDWOUJITJOGCO-UHFFFAOYSA-N
MW572.63 g/mol
LogP5.09
Rot. Bonds9

About 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one

1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 147285549) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID147285549
Molecular FormulaC30H35F3N4O4
Molecular Weight572.63 g/mol
Exact Mass572.26
IUPAC Name1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1c(C(=O)CCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc12
InChIInChI=1S/C30H35F3N4O4/c1-21-25(28(38)3-2-12-35-15-17-40-18-16-35)8-9-27-26(21)20-37(34-27)19-22-10-13-36(14-11-22)29(39)23-4-6-24(7-5-23)41-30(31,32)33/h4-9,20,22H,2-3,10-19H2,1H3
InChIKeyCTDWOUJITJOGCO-UHFFFAOYSA-N
XLogP5.09
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one (CID 147285549) is 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one is Cc1c(C(=O)CCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc12.
What is the InChIKey of 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is CTDWOUJITJOGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O4/c1-21-25(28(38)3-2-12-35-15-17-40-18-16-35)8-9-27-26(21)20-37(34-27)19-22-10-13-36(14-11-22)29(39)23-4-6-24(7-5-23)41-30(31,32)33/h4-9,20,22H,2-3,10-19H2,1H3.
What are the key properties of 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one?
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 572.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 147285549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).