tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C32H33ClF3N5O3 — CID 11664522

IUPACtert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C32H33ClF3N5O3/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42)
InChIKeyFILTZKGBNAPWSZ-UHFFFAOYSA-N
MW628.10 g/mol
LogP7.98
Rot. Bonds5

About tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 11664522) has the molecular formula C32H33ClF3N5O3 and a molecular weight of 628.10 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID11664522
Molecular FormulaC32H33ClF3N5O3
Molecular Weight628.10 g/mol
Exact Mass627.22
IUPAC Nametert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C32H33ClF3N5O3/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42)
InChIKeyFILTZKGBNAPWSZ-UHFFFAOYSA-N
XLogP7.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.10
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 11664522) is tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FILTZKGBNAPWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O3/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42).
What are the key properties of tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 628.10 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11664522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).