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

C27H29ClF6N4O3 — CID 118431658

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

tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118431658) has the molecular formula C27H29ClF6N4O3 and a molecular weight of 607.00 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 118431658
• Molecular Formula: C27H29ClF6N4O3
• Molecular Weight: 607.00 g/mol
• Exact Mass: 606.18
• IUPAC Name: tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)c2)CC1
• InChI: InChI=1S/C27H29ClF6N4O3/c1-24(2,3)41-23(39)37-13-11-36(12-14-37)17-7-6-8-18(15-17)38-21(19-9-4-5-10-20(19)28)16-22(35-38)25(40,26(29,30)31)27(32,33)34/h4-10,15,21,40H,11-14,16H2,1-3H3
• InChIKey: LGIMVRGLQKERND-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 68.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.00
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate (CID 118431658) is tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is LGIMVRGLQKERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF6N4O3/c1-24(2,3)41-23(39)37-13-11-36(12-14-37)17-7-6-8-18(15-17)38-21(19-9-4-5-10-20(19)28)16-22(35-38)25(40,26(29,30)31)27(32,33)34/h4-10,15,21,40H,11-14,16H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 607.00 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118431658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).