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

C28H28ClF6N3O3 — CID 118431671

IUPACtert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C28H28ClF6N3O3/c1-25(2,3)41-24(39)37-14-12-18(13-15-37)17-8-10-19(11-9-17)38-22(20-6-4-5-7-21(20)29)16-23(36-38)26(40,27(30,31)32)28(33,34)35/h4-12,22,40H,13-16H2,1-3H3
InChIKeyLOKAOQRMTRDKMI-UHFFFAOYSA-N
MW603.99 g/mol
LogP7.53
Rot. Bonds4

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

tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118431671) has the molecular formula C28H28ClF6N3O3 and a molecular weight of 603.99 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118431671
Molecular FormulaC28H28ClF6N3O3
Molecular Weight603.99 g/mol
Exact Mass603.17
IUPAC Nametert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C28H28ClF6N3O3/c1-25(2,3)41-24(39)37-14-12-18(13-15-37)17-8-10-19(11-9-17)38-22(20-6-4-5-7-21(20)29)16-23(36-38)26(40,27(30,31)32)28(33,34)35/h4-12,22,40H,13-16H2,1-3H3
InChIKeyLOKAOQRMTRDKMI-UHFFFAOYSA-N
XLogP7.53
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.99
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-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-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118431671) is tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LOKAOQRMTRDKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF6N3O3/c1-25(2,3)41-24(39)37-14-12-18(13-15-37)17-8-10-19(11-9-17)38-22(20-6-4-5-7-21(20)29)16-23(36-38)26(40,27(30,31)32)28(33,34)35/h4-12,22,40H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 603.99 g/mol, XLogP of 7.53, 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-[3-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118431671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).