N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C30H25F3N2O3 — CID 155464909

IUPACN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(CCc2ccccc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C30H25F3N2O3/c1-17-8-12-21-24(14-17)38-25-15-18(2)9-13-22(25)26(21)34-28(36)23-16-20(11-10-19-6-4-3-5-7-19)27(30(31,32)33)35-29(23)37/h3-9,12-16,26H,10-11H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyJIMDJCHPMXKTST-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.42
Rot. Bonds5

About N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464909) has the molecular formula C30H25F3N2O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464909
Molecular FormulaC30H25F3N2O3
Molecular Weight518.54 g/mol
Exact Mass518.18
IUPAC NameN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(CCc2ccccc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C30H25F3N2O3/c1-17-8-12-21-24(14-17)38-25-15-18(2)9-13-22(25)26(21)34-28(36)23-16-20(11-10-19-6-4-3-5-7-19)27(30(31,32)33)35-29(23)37/h3-9,12-16,26H,10-11H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyJIMDJCHPMXKTST-UHFFFAOYSA-N
XLogP6.42
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464909) is N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(CCc2ccccc2)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is JIMDJCHPMXKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O3/c1-17-8-12-21-24(14-17)38-25-15-18(2)9-13-22(25)26(21)34-28(36)23-16-20(11-10-19-6-4-3-5-7-19)27(30(31,32)33)35-29(23)37/h3-9,12-16,26H,10-11H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-(2-phenylethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).