N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide

C27H29F3N2O5S — CID 58370225

IUPACN-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H29F3N2O5S/c1-25(2,3)38(35,36)16-22(33)26(4,5)32-24(34)20-12-11-18-8-6-7-9-19(18)23(20)37-15-17-10-13-21(31-14-17)27(28,29)30/h6-14H,15-16H2,1-5H3,(H,32,34)
InChIKeyIIEIVJAYEBGFAS-UHFFFAOYSA-N
MW550.60 g/mol
LogP5.12
Rot. Bonds8

About N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide

N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide (PubChem CID 58370225) has the molecular formula C27H29F3N2O5S and a molecular weight of 550.60 g/mol. Its IUPAC name is N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
PubChem CID58370225
Molecular FormulaC27H29F3N2O5S
Molecular Weight550.60 g/mol
Exact Mass550.17
IUPAC NameN-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H29F3N2O5S/c1-25(2,3)38(35,36)16-22(33)26(4,5)32-24(34)20-12-11-18-8-6-7-9-19(18)23(20)37-15-17-10-13-21(31-14-17)27(28,29)30/h6-14H,15-16H2,1-5H3,(H,32,34)
InChIKeyIIEIVJAYEBGFAS-UHFFFAOYSA-N
XLogP5.12
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-(1',1',4-trioxospiro[3H-1,3-benzoxazine-2,4'-thiane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168269661
2-Methyl-2-[[1-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11568201
1-[[1-[[6-(Trifluoromethyl)pyridin-3-yl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 11612274
2-Methyl-2-({1-[6-(2,2,2-trifluoro-ethoxy)-pyridin-3-ylmethoxy]-naphthalene-2-carbonyl}-amino)-propionic acid
CID 11648317
2-Methyl-2-({1-[6-(2,2,2-trifluoro-ethoxy)-pyridin-3-ylmethoxy]-naphtha-lene-2-carbonyl}-amino)-butyric acid
CID 23132816
2-Methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132840
2-Methyl-2-[[1-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 23132859
1-[[1-[[5-(Trifluoromethyl)pyridin-2-yl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 23132886
2-Methyl-2-[[1-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid
CID 25027641
2-Methyl-2-[[1-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
CID 25027860
4-tert-butyl-N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethyl)pyridin-2-yl]oxybenzamide
CID 25261139
3-[[1-[[6-(Trifluoromethyl)pyridin-3-yl]methoxy]naphthalene-2-carbonyl]amino]thiolane-3-carboxylic acid
CID 57831228

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The IUPAC name of N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide (CID 58370225) is N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide is CC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The InChIKey is IIEIVJAYEBGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5S/c1-25(2,3)38(35,36)16-22(33)26(4,5)32-24(34)20-12-11-18-8-6-7-9-19(18)23(20)37-15-17-10-13-21(31-14-17)27(28,29)30/h6-14H,15-16H2,1-5H3,(H,32,34).
What are the key properties of N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 58370225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).