tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C29H32F3N7O3 — CID 67980276

IUPACtert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)ncn4-c3cccc(NC(=O)NCC(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(41)37-11-9-22(10-12-37)39-16-20(15-35-39)19-7-8-25-24(13-19)34-18-38(25)23-6-4-5-21(14-23)36-26(40)33-17-29(30,31)32/h4-8,13-16,18,22H,9-12,17H2,1-3H3,(H2,33,36,40)
InChIKeyBVYNFQFWFUDPGH-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67980276) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67980276
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC Nametert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)ncn4-c3cccc(NC(=O)NCC(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(41)37-11-9-22(10-12-37)39-16-20(15-35-39)19-7-8-25-24(13-19)34-18-38(25)23-6-4-5-21(14-23)36-26(40)33-17-29(30,31)32/h4-8,13-16,18,22H,9-12,17H2,1-3H3,(H2,33,36,40)
InChIKeyBVYNFQFWFUDPGH-UHFFFAOYSA-N
XLogP6.14
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67980276) is tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)ncn4-c3cccc(NC(=O)NCC(F)(F)F)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BVYNFQFWFUDPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(41)37-11-9-22(10-12-37)39-16-20(15-35-39)19-7-8-25-24(13-19)34-18-38(25)23-6-4-5-21(14-23)36-26(40)33-17-29(30,31)32/h4-8,13-16,18,22H,9-12,17H2,1-3H3,(H2,33,36,40).
What are the key properties of tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67980276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).