tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H26F7N3O2 — CID 118432080

IUPACtert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C27H26F7N3O2/c1-25(2,3)39-24(38)36-11-9-16(10-12-36)17-5-4-6-18(13-17)22-15-23(26(30,31)27(32,33)34)35-37(22)21-8-7-19(28)14-20(21)29/h4-9,13-14,22H,10-12,15H2,1-3H3
InChIKeyAEMXHBNOCNMJHE-UHFFFAOYSA-N
MW557.51 g/mol
LogP7.49
Rot. Bonds4

About tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118432080) has the molecular formula C27H26F7N3O2 and a molecular weight of 557.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118432080
Molecular FormulaC27H26F7N3O2
Molecular Weight557.51 g/mol
Exact Mass557.19
IUPAC Nametert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C27H26F7N3O2/c1-25(2,3)39-24(38)36-11-9-16(10-12-36)17-5-4-6-18(13-17)22-15-23(26(30,31)27(32,33)34)35-37(22)21-8-7-19(28)14-20(21)29/h4-9,13-14,22H,10-12,15H2,1-3H3
InChIKeyAEMXHBNOCNMJHE-UHFFFAOYSA-N
XLogP7.49
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118431772
tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate
CID 118431978
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
CID 118431886
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine
CID 118432146
1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone
CID 118431744
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118432080) is tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AEMXHBNOCNMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7N3O2/c1-25(2,3)39-24(38)36-11-9-16(10-12-36)17-5-4-6-18(13-17)22-15-23(26(30,31)27(32,33)34)35-37(22)21-8-7-19(28)14-20(21)29/h4-9,13-14,22H,10-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 557.51 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118432080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).