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

C19H20F5N3O3 — CID 44589814

IUPAC[(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CCCO1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H20F5N3O3/c1-2-12(30-18(28)25-14-6-5-11(20)8-13(14)21)10-27-15(16-4-3-7-29-16)9-17(26-27)19(22,23)24/h5-6,8-9,12,16H,2-4,7,10H2,1H3,(H,25,28)/t12-,16?/m1/s1
InChIKeyZIBZWXYVKGDRQD-ZGTOLYCTSA-N
MW433.38 g/mol
LogP5.06
Rot. Bonds6

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

[(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589814) has the molecular formula C19H20F5N3O3 and a molecular weight of 433.38 g/mol. Its IUPAC name is [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589814
Molecular FormulaC19H20F5N3O3
Molecular Weight433.38 g/mol
Exact Mass433.14
IUPAC Name[(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CCCO1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H20F5N3O3/c1-2-12(30-18(28)25-14-6-5-11(20)8-13(14)21)10-27-15(16-4-3-7-29-16)9-17(26-27)19(22,23)24/h5-6,8-9,12,16H,2-4,7,10H2,1H3,(H,25,28)/t12-,16?/m1/s1
InChIKeyZIBZWXYVKGDRQD-ZGTOLYCTSA-N
XLogP5.06
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44589778
CID 44589778
CID 66759992
CID 66759992
CID 66760202
CID 66760202
CID 123256612
CID 123256612
CID 123446000
CID 123446000
CID 140157227
CID 140157227
CID 144864590
CID 144864590

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589814) is [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H](Cn1nc(C(F)(F)F)cc1C1CCCO1)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is ZIBZWXYVKGDRQD-ZGTOLYCTSA-N. The full InChI is InChI=1S/C19H20F5N3O3/c1-2-12(30-18(28)25-14-6-5-11(20)8-13(14)21)10-27-15(16-4-3-7-29-16)9-17(26-27)19(22,23)24/h5-6,8-9,12,16H,2-4,7,10H2,1H3,(H,25,28)/t12-,16?/m1/s1.
What are the key properties of [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 433.38 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).