[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

C30H29F3N4O2 — CID 44716362

IUPAC[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H29F3N4O2/c1-36-28(16-27(35-36)22-10-9-19-5-2-3-6-20(19)13-22)26-17-37-12-11-21(26)14-25(37)18-39-29(38)34-24-8-4-7-23(15-24)30(31,32)33/h2-10,13,15-16,21,25-26H,11-12,14,17-18H2,1H3,(H,34,38)/t21-,25+,26-/m0/s1
InChIKeyCOZFDLURHJBMRN-BYXVTNLJSA-N
MW534.58 g/mol
LogP6.69
Rot. Bonds5

About [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 44716362) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID44716362
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H29F3N4O2/c1-36-28(16-27(35-36)22-10-9-19-5-2-3-6-20(19)13-22)26-17-37-12-11-21(26)14-25(37)18-39-29(38)34-24-8-4-7-23(15-24)30(31,32)33/h2-10,13,15-16,21,25-26H,11-12,14,17-18H2,1H3,(H,34,38)/t21-,25+,26-/m0/s1
InChIKeyCOZFDLURHJBMRN-BYXVTNLJSA-N
XLogP6.69
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 40779151
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 11943486
[(2R,4S,5R)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 25389560
[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate
CID 162801899
N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061316
[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 162795871
[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 139444836
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 74450891
1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736292
N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 74735445

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 44716362) is [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is COZFDLURHJBMRN-BYXVTNLJSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-36-28(16-27(35-36)22-10-9-19-5-2-3-6-20(19)13-22)26-17-37-12-11-21(26)14-25(37)18-39-29(38)34-24-8-4-7-23(15-24)30(31,32)33/h2-10,13,15-16,21,25-26H,11-12,14,17-18H2,1H3,(H,34,38)/t21-,25+,26-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 534.58 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 44716362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).