tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C38H47F3N8O4 — CID 147639380

IUPACtert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C(=O)OC(C)(C)C)CC6)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H47F3N8O4/c1-6-47-17-19-48(20-18-47)24-26-7-8-27(21-30(26)38(39,40)41)43-35-44-31-10-9-28(22-32(31)46(35)5)52-29-11-14-42-33(23-29)45-34(50)25-12-15-49(16-13-25)36(51)53-37(2,3)4/h7-11,14,21-23,25H,6,12-13,15-20,24H2,1-5H3,(H,43,44)(H,42,45,50)
InChIKeyGHHVMGWYIUJRBM-UHFFFAOYSA-N
MW736.84 g/mol
LogP7.25
Rot. Bonds9

About tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 147639380) has the molecular formula C38H47F3N8O4 and a molecular weight of 736.84 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID147639380
Molecular FormulaC38H47F3N8O4
Molecular Weight736.84 g/mol
Exact Mass736.37
IUPAC Nametert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C(=O)OC(C)(C)C)CC6)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H47F3N8O4/c1-6-47-17-19-48(20-18-47)24-26-7-8-27(21-30(26)38(39,40)41)43-35-44-31-10-9-28(22-32(31)46(35)5)52-29-11-14-42-33(23-29)45-34(50)25-12-15-49(16-13-25)36(51)53-37(2,3)4/h7-11,14,21-23,25H,6,12-13,15-20,24H2,1-5H3,(H,43,44)(H,42,45,50)
InChIKeyGHHVMGWYIUJRBM-UHFFFAOYSA-N
XLogP7.25
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.84
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 147639380) is tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C(=O)OC(C)(C)C)CC6)c5)cc4n3C)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is GHHVMGWYIUJRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N8O4/c1-6-47-17-19-48(20-18-47)24-26-7-8-27(21-30(26)38(39,40)41)43-35-44-31-10-9-28(22-32(31)46(35)5)52-29-11-14-42-33(23-29)45-34(50)25-12-15-49(16-13-25)36(51)53-37(2,3)4/h7-11,14,21-23,25H,6,12-13,15-20,24H2,1-5H3,(H,43,44)(H,42,45,50).
What are the key properties of tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 736.84 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 147639380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).