(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)

C25H27F6N5O6 — CID 44611419

IUPAC(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N1Cc2ccc(COC(=O)C3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C21H25N5O2.2C2HF3O2/c22-21(23)26-12-17-2-1-15(11-18(17)13-26)14-28-20(27)16-5-9-25(10-6-16)19-3-7-24-8-4-19;2*3-2(4,5)1(6)7/h1-4,7-8,11,16H,5-6,9-10,12-14H2,(H3,22,23);2*(H,6,7)
InChIKeyVKOCVBQDNKCJBN-UHFFFAOYSA-N
MW607.51 g/mol
LogP3.52
Rot. Bonds4

About (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)

(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44611419) has the molecular formula C25H27F6N5O6 and a molecular weight of 607.51 g/mol. Its IUPAC name is (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID44611419
Molecular FormulaC25H27F6N5O6
Molecular Weight607.51 g/mol
Exact Mass607.19
IUPAC Name(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N1Cc2ccc(COC(=O)C3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C21H25N5O2.2C2HF3O2/c22-21(23)26-12-17-2-1-15(11-18(17)13-26)14-28-20(27)16-5-9-25(10-6-16)19-3-7-24-8-4-19;2*3-2(4,5)1(6)7/h1-4,7-8,11,16H,5-6,9-10,12-14H2,(H3,22,23);2*(H,6,7)
InChIKeyVKOCVBQDNKCJBN-UHFFFAOYSA-N
XLogP3.52
TPSA170.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.51
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 44611419) is (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N1Cc2ccc(COC(=O)C3CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VKOCVBQDNKCJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.2C2HF3O2/c22-21(23)26-12-17-2-1-15(11-18(17)13-26)14-28-20(27)16-5-9-25(10-6-16)19-3-7-24-8-4-19;2*3-2(4,5)1(6)7/h1-4,7-8,11,16H,5-6,9-10,12-14H2,(H3,22,23);2*(H,6,7).
What are the key properties of (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 607.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44611419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).