propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate

C26H37F3N4O4 — CID 162564496

IUPACpropan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCn2ncc(C(=O)NC3C4CC5CC(C4)C3C5)c2OCC(F)(F)F)CC1
InChIInChI=1S/C26H37F3N4O4/c1-15(2)37-25(35)32-6-3-16(4-7-32)5-8-33-24(36-14-26(27,28)29)21(13-30-33)23(34)31-22-19-10-17-9-18(12-19)20(22)11-17/h13,15-20,22H,3-12,14H2,1-2H3,(H,31,34)
InChIKeyMWTFCQKYOOLNJC-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.64
Rot. Bonds8

About propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 162564496) has the molecular formula C26H37F3N4O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID162564496
Molecular FormulaC26H37F3N4O4
Molecular Weight526.60 g/mol
Exact Mass526.28
IUPAC Namepropan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCn2ncc(C(=O)NC3C4CC5CC(C4)C3C5)c2OCC(F)(F)F)CC1
InChIInChI=1S/C26H37F3N4O4/c1-15(2)37-25(35)32-6-3-16(4-7-32)5-8-33-24(36-14-26(27,28)29)21(13-30-33)23(34)31-22-19-10-17-9-18(12-19)20(22)11-17/h13,15-20,22H,3-12,14H2,1-2H3,(H,31,34)
InChIKeyMWTFCQKYOOLNJC-UHFFFAOYSA-N
XLogP4.64
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
CID 157354001
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride
CID 159778466
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
CID 90902228
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 161207797
4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
CID 91104823
tert-butyl 4-[[5-(cyclohexylmethoxy)-4-[[2-[(3S)-3-methylpentyl]cyclobutyl]carbamoyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 71069077
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168410
[(2S)-2-[[1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909115
[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909114
propan-2-yl 4-pent-3-ynylpiperidine-1-carboxylate
CID 67133661
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
propan-2-yl 4-(1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 72932190

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate (CID 162564496) is propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CCn2ncc(C(=O)NC3C4CC5CC(C4)C3C5)c2OCC(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is MWTFCQKYOOLNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N4O4/c1-15(2)37-25(35)32-6-3-16(4-7-32)5-8-33-24(36-14-26(27,28)29)21(13-30-33)23(34)31-22-19-10-17-9-18(12-19)20(22)11-17/h13,15-20,22H,3-12,14H2,1-2H3,(H,31,34).
What are the key properties of propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 162564496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).