2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide

C25H20F3N5O3 — CID 90304093

IUPAC2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide
SMILESNNC(=O)c1cc(-c2ccc(-c3ccc(OCCNC(=O)C(F)(F)F)cc3)cc2)nc2ccncc12
InChIInChI=1S/C25H20F3N5O3/c26-25(27,28)24(35)31-11-12-36-18-7-5-16(6-8-18)15-1-3-17(4-2-15)22-13-19(23(34)33-29)20-14-30-10-9-21(20)32-22/h1-10,13-14H,11-12,29H2,(H,31,35)(H,33,34)
InChIKeyIRLBICROSFJQJV-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.62
Rot. Bonds7

About 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide

2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide (PubChem CID 90304093) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide
PubChem CID90304093
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide
SMILESNNC(=O)c1cc(-c2ccc(-c3ccc(OCCNC(=O)C(F)(F)F)cc3)cc2)nc2ccncc12
InChIInChI=1S/C25H20F3N5O3/c26-25(27,28)24(35)31-11-12-36-18-7-5-16(6-8-18)15-1-3-17(4-2-15)22-13-19(23(34)33-29)20-14-30-10-9-21(20)32-22/h1-10,13-14H,11-12,29H2,(H,31,35)(H,33,34)
InChIKeyIRLBICROSFJQJV-UHFFFAOYSA-N
XLogP3.62
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide (CID 90304093) is 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide is NNC(=O)c1cc(-c2ccc(-c3ccc(OCCNC(=O)C(F)(F)F)cc3)cc2)nc2ccncc12.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide?
The InChIKey is IRLBICROSFJQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c26-25(27,28)24(35)31-11-12-36-18-7-5-16(6-8-18)15-1-3-17(4-2-15)22-13-19(23(34)33-29)20-14-30-10-9-21(20)32-22/h1-10,13-14H,11-12,29H2,(H,31,35)(H,33,34).
What are the key properties of 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide has a molecular weight of 495.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 90304093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).