[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

C21H24F5N3O2 — CID 44589812

IUPAC[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CCCCC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H24F5N3O2/c1-2-15(31-20(30)27-17-9-8-14(22)10-16(17)23)12-29-18(13-6-4-3-5-7-13)11-19(28-29)21(24,25)26/h8-11,13,15H,2-7,12H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyPLJDUUMZGBHVFD-OAHLLOKOSA-N
MW445.43 g/mol
LogP6.26
Rot. Bonds6

About [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589812) has the molecular formula C21H24F5N3O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589812
Molecular FormulaC21H24F5N3O2
Molecular Weight445.43 g/mol
Exact Mass445.18
IUPAC Name[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CCCCC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H24F5N3O2/c1-2-15(31-20(30)27-17-9-8-14(22)10-16(17)23)12-29-18(13-6-4-3-5-7-13)11-19(28-29)21(24,25)26/h8-11,13,15H,2-7,12H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyPLJDUUMZGBHVFD-OAHLLOKOSA-N
XLogP6.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-5-phenylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682653
Carbamic acid, N-(2,4-difluorophenyl)-, (1R)-2-[3,5-bis(1-methylethyl)-1H-pyrazol-1-yl]-1-methylethyl ester
CID 44589661
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589662
[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate
CID 44589664
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589700
[(2R)-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589741
[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589776
[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589778
[(2R)-1-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589779
[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589780
[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate
CID 44589816
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate
CID 44589859

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589812) is [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H](Cn1nc(C(F)(F)F)cc1C1CCCCC1)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is PLJDUUMZGBHVFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F5N3O2/c1-2-15(31-20(30)27-17-9-8-14(22)10-16(17)23)12-29-18(13-6-4-3-5-7-13)11-19(28-29)21(24,25)26/h8-11,13,15H,2-7,12H2,1H3,(H,27,30)/t15-/m1/s1.
What are the key properties of [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 445.43 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).