tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate

C32H36F3N3O4 — CID 162263750

IUPACtert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2C(C(F)(F)F)C(C)(O)C(=O)C3)CC1
InChIInChI=1S/C32H36F3N3O4/c1-30(2,3)42-29(40)37-17-15-20(16-18-37)26-25-23(19-24(39)31(4,41)28(25)32(33,34)35)38(36-26)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,27-28,41H,15-19H2,1-4H3
InChIKeyXJNLNFMPDMCRQZ-UHFFFAOYSA-N
MW583.65 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate (PubChem CID 162263750) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate
PubChem CID162263750
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Nametert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2C(C(F)(F)F)C(C)(O)C(=O)C3)CC1
InChIInChI=1S/C32H36F3N3O4/c1-30(2,3)42-29(40)37-17-15-20(16-18-37)26-25-23(19-24(39)31(4,41)28(25)32(33,34)35)38(36-26)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,27-28,41H,15-19H2,1-4H3
InChIKeyXJNLNFMPDMCRQZ-UHFFFAOYSA-N
XLogP6.16
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 148017533
tert-butyl 4-[1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 157562163
(4R,5R)-1-benzhydryl-5-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 157635804
1-Benzhydryl-5-hydroxy-5-methyl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydroindazol-6-one;carbon dioxide
CID 158898324
tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[(4R,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 160216909
tert-butyl 4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 160216912
Tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide
CID 162263749
tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 160216910
tert-butyl 4-[(4R,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 160216911
tert-butyl 4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidine-1-carboxylate
CID 160216913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate (CID 162263750) is tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2C(C(F)(F)F)C(C)(O)C(=O)C3)CC1.
What is the InChIKey of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate?
The InChIKey is XJNLNFMPDMCRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-30(2,3)42-29(40)37-17-15-20(16-18-37)26-25-23(19-24(39)31(4,41)28(25)32(33,34)35)38(36-26)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,27-28,41H,15-19H2,1-4H3.
What are the key properties of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162263750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).