N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C21H21F3N2O3 — CID 155464296

IUPACN-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)O[C@@H]1CCCC[C@H]1[C@H]2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H21F3N2O3/c1-11-6-7-13-16(10-11)29-15-5-3-2-4-12(15)18(13)26-20(28)14-8-9-17(21(22,23)24)25-19(14)27/h6-10,12,15,18H,2-5H2,1H3,(H,25,27)(H,26,28)/t12-,15-,18-/m1/s1
InChIKeyWDSDLZZOHKECTC-CDHAZOANSA-N
MW406.40 g/mol
LogP4.12
Rot. Bonds2

About N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464296) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464296
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC NameN-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)O[C@@H]1CCCC[C@H]1[C@H]2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H21F3N2O3/c1-11-6-7-13-16(10-11)29-15-5-3-2-4-12(15)18(13)26-20(28)14-8-9-17(21(22,23)24)25-19(14)27/h6-10,12,15,18H,2-5H2,1H3,(H,25,27)(H,26,28)/t12-,15-,18-/m1/s1
InChIKeyWDSDLZZOHKECTC-CDHAZOANSA-N
XLogP4.12
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464296) is N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc2c(c1)O[C@@H]1CCCC[C@H]1[C@H]2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is WDSDLZZOHKECTC-CDHAZOANSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-11-6-7-13-16(10-11)29-15-5-3-2-4-12(15)18(13)26-20(28)14-8-9-17(21(22,23)24)25-19(14)27/h6-10,12,15,18H,2-5H2,1H3,(H,25,27)(H,26,28)/t12-,15-,18-/m1/s1.
What are the key properties of N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,9R,9aS)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).