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

C20H23F5N4O2 — CID 44589813

IUPAC[(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CCNCC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H23F5N4O2/c1-2-14(31-19(30)27-16-4-3-13(21)9-15(16)22)11-29-17(12-5-7-26-8-6-12)10-18(28-29)20(23,24)25/h3-4,9-10,12,14,26H,2,5-8,11H2,1H3,(H,27,30)/t14-/m1/s1
InChIKeyZDRIUJHZKHURJC-CQSZACIVSA-N
MW446.42 g/mol
LogP4.67
Rot. Bonds6

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

[(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589813) has the molecular formula C20H23F5N4O2 and a molecular weight of 446.42 g/mol. Its IUPAC name is [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589813
Molecular FormulaC20H23F5N4O2
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name[(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CCNCC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H23F5N4O2/c1-2-14(31-19(30)27-16-4-3-13(21)9-15(16)22)11-29-17(12-5-7-26-8-6-12)10-18(28-29)20(23,24)25/h3-4,9-10,12,14,26H,2,5-8,11H2,1H3,(H,27,30)/t14-/m1/s1
InChIKeyZDRIUJHZKHURJC-CQSZACIVSA-N
XLogP4.67
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589813) is [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H](Cn1nc(C(F)(F)F)cc1C1CCNCC1)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is ZDRIUJHZKHURJC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23F5N4O2/c1-2-14(31-19(30)27-16-4-3-13(21)9-15(16)22)11-29-17(12-5-7-26-8-6-12)10-18(28-29)20(23,24)25/h3-4,9-10,12,14,26H,2,5-8,11H2,1H3,(H,27,30)/t14-/m1/s1.
What are the key properties of [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 446.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).