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

C20H20F5N3O2 — CID 44589778

IUPAC[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1=CCCC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H20F5N3O2/c1-2-14(30-19(29)26-16-8-7-13(21)9-15(16)22)11-28-17(12-5-3-4-6-12)10-18(27-28)20(23,24)25/h5,7-10,14H,2-4,6,11H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyBDEHFIVJUITOMV-CQSZACIVSA-N
MW429.39 g/mol
LogP5.77
Rot. Bonds6

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

[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589778) has the molecular formula C20H20F5N3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589778
Molecular FormulaC20H20F5N3O2
Molecular Weight429.39 g/mol
Exact Mass429.15
IUPAC Name[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1=CCCC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H20F5N3O2/c1-2-14(30-19(29)26-16-8-7-13(21)9-15(16)22)11-28-17(12-5-3-4-6-12)10-18(27-28)20(23,24)25/h5,7-10,14H,2-4,6,11H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyBDEHFIVJUITOMV-CQSZACIVSA-N
XLogP5.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589778) is [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H](Cn1nc(C(F)(F)F)cc1C1=CCCC1)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is BDEHFIVJUITOMV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F5N3O2/c1-2-14(30-19(29)26-16-8-7-13(21)9-15(16)22)11-28-17(12-5-3-4-6-12)10-18(27-28)20(23,24)25/h5,7-10,14H,2-4,6,11H2,1H3,(H,26,29)/t14-/m1/s1.
What are the key properties of [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 429.39 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).