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

C28H31ClF6N4O3 — CID 118431616

IUPACtert-butyl 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C28H31ClF6N4O3/c1-25(2,3)42-24(40)38-14-6-13-37(15-16-38)19-11-9-18(10-12-19)22-17-23(26(41,27(30,31)32)28(33,34)35)36-39(22)21-8-5-4-7-20(21)29/h4-5,7-12,22,41H,6,13-17H2,1-3H3
InChIKeyKHOIZRDNLHGRDT-UHFFFAOYSA-N
MW621.02 g/mol
LogP6.95
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]phenyl]-1,4-diazepane-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]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 118431616) has the molecular formula C28H31ClF6N4O3 and a molecular weight of 621.02 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]phenyl]-1,4-diazepane-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]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID118431616
Molecular FormulaC28H31ClF6N4O3
Molecular Weight621.02 g/mol
Exact Mass620.20
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]phenyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C28H31ClF6N4O3/c1-25(2,3)42-24(40)38-14-6-13-37(15-16-38)19-11-9-18(10-12-19)22-17-23(26(41,27(30,31)32)28(33,34)35)36-39(22)21-8-5-4-7-20(21)29/h4-5,7-12,22,41H,6,13-17H2,1-3H3
InChIKeyKHOIZRDNLHGRDT-UHFFFAOYSA-N
XLogP6.95
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 56.95
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-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-1,4-diazepane-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]phenyl]-1,4-diazepane-1-carboxylate (CID 118431616) 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]phenyl]-1,4-diazepane-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]phenyl]-1,4-diazepane-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]phenyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)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]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is KHOIZRDNLHGRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF6N4O3/c1-25(2,3)42-24(40)38-14-6-13-37(15-16-38)19-11-9-18(10-12-19)22-17-23(26(41,27(30,31)32)28(33,34)35)36-39(22)21-8-5-4-7-20(21)29/h4-5,7-12,22,41H,6,13-17H2,1-3H3.
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]phenyl]-1,4-diazepane-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]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 621.02 g/mol, XLogP of 6.95, 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-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118431616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).