1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid

C73H72F6N12O12 — CID 165062181

IUPAC1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
SMILESNCCc1ccncc1.O=C(NCCc1ccncc1)C(NCCc1ccncc1)c1ccc2c(c1)OCO2.O=C(NCCc1ccncc1)C(c1ccc2c(c1)OCO2)N(CCc1ccncc1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1ccc2c(c1)OCO2.[C-]#[N+]CCc1ccncc1
InChIInChI=1S/C25H23F3N4O4.C23H24N4O3.C8H8N2.C8H6O3.C7H10N2.C2HF3O2/c26-25(27,28)24(34)32(14-8-18-5-11-30-12-6-18)22(19-1-2-20-21(15-19)36-16-35-20)23(33)31-13-7-17-3-9-29-10-4-17;28-23(27-14-8-18-5-11-25-12-6-18)22(26-13-7-17-3-9-24-10-4-17)19-1-2-20-21(15-19)30-16-29-20;1-9-5-2-8-3-6-10-7-4-8;9-4-6-1-2-7-8(3-6)11-5-10-7;8-4-1-7-2-5-9-6-3-7;3-2(4,5)1(6)7/h1-6,9-12,15,22H,7-8,13-14,16H2,(H,31,33);1-6,9-12,15,22,26H,7-8,13-14,16H2,(H,27,28);3-4,6-7H,2,5H2;1-4H,5H2;2-3,5-6H,1,4,8H2;(H,6,7)
InChIKeyJUPXBTLQYKLDRA-UHFFFAOYSA-N
MW1423.44 g/mol
LogP9.66
Rot. Bonds23

About 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid

1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 165062181) has the molecular formula C73H72F6N12O12 and a molecular weight of 1423.44 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID165062181
Molecular FormulaC73H72F6N12O12
Molecular Weight1423.44 g/mol
Exact Mass1422.53
IUPAC Name1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
SMILESNCCc1ccncc1.O=C(NCCc1ccncc1)C(NCCc1ccncc1)c1ccc2c(c1)OCO2.O=C(NCCc1ccncc1)C(c1ccc2c(c1)OCO2)N(CCc1ccncc1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1ccc2c(c1)OCO2.[C-]#[N+]CCc1ccncc1
InChIInChI=1S/C25H23F3N4O4.C23H24N4O3.C8H8N2.C8H6O3.C7H10N2.C2HF3O2/c26-25(27,28)24(34)32(14-8-18-5-11-30-12-6-18)22(19-1-2-20-21(15-19)36-16-35-20)23(33)31-13-7-17-3-9-29-10-4-17;28-23(27-14-8-18-5-11-25-12-6-18)22(26-13-7-17-3-9-24-10-4-17)19-1-2-20-21(15-19)30-16-29-20;1-9-5-2-8-3-6-10-7-4-8;9-4-6-1-2-7-8(3-6)11-5-10-7;8-4-1-7-2-5-9-6-3-7;3-2(4,5)1(6)7/h1-6,9-12,15,22H,7-8,13-14,16H2,(H,31,33);1-6,9-12,15,22,26H,7-8,13-14,16H2,(H,27,28);3-4,6-7H,2,5H2;1-4H,5H2;2-3,5-6H,1,4,8H2;(H,6,7)
InChIKeyJUPXBTLQYKLDRA-UHFFFAOYSA-N
XLogP9.66
TPSA308.01 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.44
LogP ≤ 59.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid (CID 165062181) is 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid is NCCc1ccncc1.O=C(NCCc1ccncc1)C(NCCc1ccncc1)c1ccc2c(c1)OCO2.O=C(NCCc1ccncc1)C(c1ccc2c(c1)OCO2)N(CCc1ccncc1)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1ccc2c(c1)OCO2.[C-]#[N+]CCc1ccncc1.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JUPXBTLQYKLDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4.C23H24N4O3.C8H8N2.C8H6O3.C7H10N2.C2HF3O2/c26-25(27,28)24(34)32(14-8-18-5-11-30-12-6-18)22(19-1-2-20-21(15-19)36-16-35-20)23(33)31-13-7-17-3-9-29-10-4-17;28-23(27-14-8-18-5-11-25-12-6-18)22(26-13-7-17-3-9-24-10-4-17)19-1-2-20-21(15-19)30-16-29-20;1-9-5-2-8-3-6-10-7-4-8;9-4-6-1-2-7-8(3-6)11-5-10-7;8-4-1-7-2-5-9-6-3-7;3-2(4,5)1(6)7/h1-6,9-12,15,22H,7-8,13-14,16H2,(H,31,33);1-6,9-12,15,22,26H,7-8,13-14,16H2,(H,27,28);3-4,6-7H,2,5H2;1-4H,5H2;2-3,5-6H,1,4,8H2;(H,6,7).
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 1423.44 g/mol, XLogP of 9.66, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;N-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)acetamide;2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;4-(2-isocyanoethyl)pyridine;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165062181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).