benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate

C27H26F3N3O3 — CID 150993759

IUPACbenzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C(F)(F)F)cn1
InChIInChI=1S/C27H26F3N3O3/c28-27(29,30)26(35)33(17-22-12-11-21(15-31-22)20-9-5-2-6-10-20)23-13-14-24(32-16-23)25(34)36-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17-18H2
InChIKeyLSQQSMAWWPFPSP-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.98
Rot. Bonds7

About benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate

benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate (PubChem CID 150993759) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
PubChem CID150993759
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Namebenzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C(F)(F)F)cn1
InChIInChI=1S/C27H26F3N3O3/c28-27(29,30)26(35)33(17-22-12-11-21(15-31-22)20-9-5-2-6-10-20)23-13-14-24(32-16-23)25(34)36-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17-18H2
InChIKeyLSQQSMAWWPFPSP-UHFFFAOYSA-N
XLogP5.98
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
The IUPAC name of benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate (CID 150993759) is benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
The canonical SMILES for benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate is O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C(F)(F)F)cn1.
What is the InChIKey of benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
The InChIKey is LSQQSMAWWPFPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c28-27(29,30)26(35)33(17-22-12-11-21(15-31-22)20-9-5-2-6-10-20)23-13-14-24(32-16-23)25(34)36-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17-18H2.
What are the key properties of benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate has a molecular weight of 497.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 150993759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).