tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H27ClF7N3O3 — CID 118431654

IUPACtert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c(F)c2)CC1
InChIInChI=1S/C28H27ClF7N3O3/c1-25(2,3)42-24(40)38-12-10-16(11-13-38)17-8-9-18(20(30)14-17)22-15-23(26(41,27(31,32)33)28(34,35)36)37-39(22)21-7-5-4-6-19(21)29/h4-10,14,22,41H,11-13,15H2,1-3H3
InChIKeyAPIMLMGSWNBMGK-UHFFFAOYSA-N
MW621.98 g/mol
LogP7.67
Rot. Bonds4

About tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118431654) has the molecular formula C28H27ClF7N3O3 and a molecular weight of 621.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118431654
Molecular FormulaC28H27ClF7N3O3
Molecular Weight621.98 g/mol
Exact Mass621.16
IUPAC Nametert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c(F)c2)CC1
InChIInChI=1S/C28H27ClF7N3O3/c1-25(2,3)42-24(40)38-12-10-16(11-13-38)17-8-9-18(20(30)14-17)22-15-23(26(41,27(31,32)33)28(34,35)36)37-39(22)21-7-5-4-6-19(21)29/h4-10,14,22,41H,11-13,15H2,1-3H3
InChIKeyAPIMLMGSWNBMGK-UHFFFAOYSA-N
XLogP7.67
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.98
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118431654) is tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is APIMLMGSWNBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF7N3O3/c1-25(2,3)42-24(40)38-12-10-16(11-13-38)17-8-9-18(20(30)14-17)22-15-23(26(41,27(31,32)33)28(34,35)36)37-39(22)21-7-5-4-6-19(21)29/h4-10,14,22,41H,11-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 621.98 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118431654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).