ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate

C26H37FN4O3 — CID 129276343

IUPACethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2nc3cc(F)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1
InChIInChI=1S/C26H37FN4O3/c1-3-30(21-10-6-5-7-11-21)24(32)14-16-31-23-13-12-20(27)17-22(23)28-25(31)19-9-8-15-29(18-19)26(33)34-4-2/h12-13,17,19,21H,3-11,14-16,18H2,1-2H3
InChIKeyUPONAVWVLYPWIE-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.08
Rot. Bonds7

About ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate

ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 129276343) has the molecular formula C26H37FN4O3 and a molecular weight of 472.61 g/mol. Its IUPAC name is ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID129276343
Molecular FormulaC26H37FN4O3
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Nameethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2nc3cc(F)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1
InChIInChI=1S/C26H37FN4O3/c1-3-30(21-10-6-5-7-11-21)24(32)14-16-31-23-13-12-20(27)17-22(23)28-25(31)19-9-8-15-29(18-19)26(33)34-4-2/h12-13,17,19,21H,3-11,14-16,18H2,1-2H3
InChIKeyUPONAVWVLYPWIE-UHFFFAOYSA-N
XLogP5.08
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate (CID 129276343) is ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCCC(c2nc3cc(F)ccc3n2CCC(=O)N(CC)C2CCCCC2)C1.
What is the InChIKey of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is UPONAVWVLYPWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O3/c1-3-30(21-10-6-5-7-11-21)24(32)14-16-31-23-13-12-20(27)17-22(23)28-25(31)19-9-8-15-29(18-19)26(33)34-4-2/h12-13,17,19,21H,3-11,14-16,18H2,1-2H3.
What are the key properties of ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129276343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).