tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate

C32H32F6N4O2 — CID 90912773

IUPACtert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C32H32F6N4O2/c1-31(2,3)44-30(43)39-17-19-11-13-41(14-12-19)22-9-7-20(8-10-22)29-23-5-4-6-25(32(36,37)38)28(23)40-42(29)18-24-26(34)15-21(33)16-27(24)35/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,39,43)
InChIKeyXOSPKNYDJQRSEJ-UHFFFAOYSA-N
MW618.62 g/mol
LogP7.93
Rot. Bonds6

About tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate (PubChem CID 90912773) has the molecular formula C32H32F6N4O2 and a molecular weight of 618.62 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate
PubChem CID90912773
Molecular FormulaC32H32F6N4O2
Molecular Weight618.62 g/mol
Exact Mass618.24
IUPAC Nametert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C32H32F6N4O2/c1-31(2,3)44-30(43)39-17-19-11-13-41(14-12-19)22-9-7-20(8-10-22)29-23-5-4-6-25(32(36,37)38)28(23)40-42(29)18-24-26(34)15-21(33)16-27(24)35/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,39,43)
InChIKeyXOSPKNYDJQRSEJ-UHFFFAOYSA-N
XLogP7.93
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(2,6-Diethylphenyl)-6,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296389
tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296396
[4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296421
[4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296448
[4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296502
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139295014
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296406
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296475
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296776
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296911
1-{4-[2-Benzyl-7-(trifluoromethyl)-2H-indazol-3-YL]phenyl}piperidine-4-carboxamide
CID 11583785
1-{4-[2-(2,4,6-Trifluorobenzyl)-7-(trifluoromethyl)-2H-indazol-3-YL]phenyl}piperidin-4-one
CID 11627513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate (CID 90912773) is tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is XOSPKNYDJQRSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6N4O2/c1-31(2,3)44-30(43)39-17-19-11-13-41(14-12-19)22-9-7-20(8-10-22)29-23-5-4-6-25(32(36,37)38)28(23)40-42(29)18-24-26(34)15-21(33)16-27(24)35/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,39,43).
What are the key properties of tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 618.62 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 90912773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).