[3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

C26H27F3N4O3 — CID 68522512

IUPAC[3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C(=O)Nc1cc(C2CC(OC(=O)NCc3ccccc3C(F)(F)F)C2)[nH]n1)c1ccccc1
InChIInChI=1S/C26H27F3N4O3/c1-25(2,18-9-4-3-5-10-18)23(34)31-22-14-21(32-33-22)17-12-19(13-17)36-24(35)30-15-16-8-6-7-11-20(16)26(27,28)29/h3-11,14,17,19H,12-13,15H2,1-2H3,(H,30,35)(H2,31,32,33,34)
InChIKeyFCIPNGVKRBUEOO-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.52
Rot. Bonds7

About [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

[3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 68522512) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID68522512
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name[3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C(=O)Nc1cc(C2CC(OC(=O)NCc3ccccc3C(F)(F)F)C2)[nH]n1)c1ccccc1
InChIInChI=1S/C26H27F3N4O3/c1-25(2,18-9-4-3-5-10-18)23(34)31-22-14-21(32-33-22)17-12-19(13-17)36-24(35)30-15-16-8-6-7-11-20(16)26(27,28)29/h3-11,14,17,19H,12-13,15H2,1-2H3,(H,30,35)(H2,31,32,33,34)
InChIKeyFCIPNGVKRBUEOO-UHFFFAOYSA-N
XLogP5.52
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (CID 68522512) is [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C(=O)Nc1cc(C2CC(OC(=O)NCc3ccccc3C(F)(F)F)C2)[nH]n1)c1ccccc1.
What is the InChIKey of [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is FCIPNGVKRBUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-25(2,18-9-4-3-5-10-18)23(34)31-22-14-21(32-33-22)17-12-19(13-17)36-24(35)30-15-16-8-6-7-11-20(16)26(27,28)29/h3-11,14,17,19H,12-13,15H2,1-2H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
[3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 500.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-methyl-2-phenylpropanoyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 68522512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).