2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H21F3N4O3 — CID 55969671

IUPAC2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCNc1ncccc1C(F)(F)F)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)17-7-3-9-27-20(17)28-10-11-29-21(31)18-13-15-5-1-2-6-16(15)14-30(18)22(32)19-8-4-12-33-19/h1-9,12,18H,10-11,13-14H2,(H,27,28)(H,29,31)
InChIKeyCMJJPRXIWXYKEJ-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.49
Rot. Bonds6

About 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55969671) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55969671
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCNc1ncccc1C(F)(F)F)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)17-7-3-9-27-20(17)28-10-11-29-21(31)18-13-15-5-1-2-6-16(15)14-30(18)22(32)19-8-4-12-33-19/h1-9,12,18H,10-11,13-14H2,(H,27,28)(H,29,31)
InChIKeyCMJJPRXIWXYKEJ-UHFFFAOYSA-N
XLogP3.49
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55969671) is 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCNc1ncccc1C(F)(F)F)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CMJJPRXIWXYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)17-7-3-9-27-20(17)28-10-11-29-21(31)18-13-15-5-1-2-6-16(15)14-30(18)22(32)19-8-4-12-33-19/h1-9,12,18H,10-11,13-14H2,(H,27,28)(H,29,31).
What are the key properties of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55969671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).