tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate

C27H28F8N4O3 — CID 118431619

IUPACtert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C27H28F8N4O3/c1-24(2,3)42-23(40)38-12-10-37(11-13-38)18-7-4-16(5-8-18)21-15-22(25(41,26(30,31)32)27(33,34)35)36-39(21)20-9-6-17(28)14-19(20)29/h4-9,14,21,41H,10-13,15H2,1-3H3
InChIKeyTXHHWQNAGRYYOY-UHFFFAOYSA-N
MW608.53 g/mol
LogP6.18
Rot. Bonds4

About tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118431619) has the molecular formula C27H28F8N4O3 and a molecular weight of 608.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID118431619
Molecular FormulaC27H28F8N4O3
Molecular Weight608.53 g/mol
Exact Mass608.20
IUPAC Nametert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C27H28F8N4O3/c1-24(2,3)42-23(40)38-12-10-37(11-13-38)18-7-4-16(5-8-18)21-15-22(25(41,26(30,31)32)27(33,34)35)36-39(21)20-9-6-17(28)14-19(20)29/h4-9,14,21,41H,10-13,15H2,1-3H3
InChIKeyTXHHWQNAGRYYOY-UHFFFAOYSA-N
XLogP6.18
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate (CID 118431619) is tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is TXHHWQNAGRYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F8N4O3/c1-24(2,3)42-23(40)38-12-10-37(11-13-38)18-7-4-16(5-8-18)21-15-22(25(41,26(30,31)32)27(33,34)35)36-39(21)20-9-6-17(28)14-19(20)29/h4-9,14,21,41H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 608.53 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2,4-difluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118431619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).