N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide

C26H22F7N3O2 — CID 11800611

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2c(c(=O)n1C)CNCC2
InChIInChI=1S/C26H22F7N3O2/c1-35(13-14-9-16(25(28,29)30)11-17(10-14)26(31,32)33)24(38)22-21(15-3-5-18(27)6-4-15)19-7-8-34-12-20(19)23(37)36(22)2/h3-6,9-11,34H,7-8,12-13H2,1-2H3
InChIKeyGLOXMXBXBNINLC-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.15
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide (PubChem CID 11800611) has the molecular formula C26H22F7N3O2 and a molecular weight of 541.47 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide
PubChem CID11800611
Molecular FormulaC26H22F7N3O2
Molecular Weight541.47 g/mol
Exact Mass541.16
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2c(c(=O)n1C)CNCC2
InChIInChI=1S/C26H22F7N3O2/c1-35(13-14-9-16(25(28,29)30)11-17(10-14)26(31,32)33)24(38)22-21(15-3-5-18(27)6-4-15)19-7-8-34-12-20(19)23(37)36(22)2/h3-6,9-11,34H,7-8,12-13H2,1-2H3
InChIKeyGLOXMXBXBNINLC-UHFFFAOYSA-N
XLogP5.15
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide (CID 11800611) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2c(c(=O)n1C)CNCC2.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide?
The InChIKey is GLOXMXBXBNINLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O2/c1-35(13-14-9-16(25(28,29)30)11-17(10-14)26(31,32)33)24(38)22-21(15-3-5-18(27)6-4-15)19-7-8-34-12-20(19)23(37)36(22)2/h3-6,9-11,34H,7-8,12-13H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide has a molecular weight of 541.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2-dimethyl-1-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 11800611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).