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

C29H25F3N2O5S — CID 58370255

IUPACN-[4-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C29H25F3N2O5S/c1-28(2,25(35)18-40(37,38)21-9-4-3-5-10-21)34-27(36)23-14-13-20-8-6-7-11-22(20)26(23)39-17-19-12-15-24(33-16-19)29(30,31)32/h3-16H,17-18H2,1-2H3,(H,34,36)
InChIKeyUZGPAWMBEHDWAY-UHFFFAOYSA-N
MW570.59 g/mol
LogP5.38
Rot. Bonds9

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

N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide (PubChem CID 58370255) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
PubChem CID58370255
Molecular FormulaC29H25F3N2O5S
Molecular Weight570.59 g/mol
Exact Mass570.14
IUPAC NameN-[4-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C29H25F3N2O5S/c1-28(2,25(35)18-40(37,38)21-9-4-3-5-10-21)34-27(36)23-14-13-20-8-6-7-11-22(20)26(23)39-17-19-12-15-24(33-16-19)29(30,31)32/h3-16H,17-18H2,1-2H3,(H,34,36)
InChIKeyUZGPAWMBEHDWAY-UHFFFAOYSA-N
XLogP5.38
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide (CID 58370255) is N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-(benzenesulfonyl)-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)c1ccccc1.
What is the InChIKey of N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The InChIKey is UZGPAWMBEHDWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c1-28(2,25(35)18-40(37,38)21-9-4-3-5-10-21)34-27(36)23-14-13-20-8-6-7-11-22(20)26(23)39-17-19-12-15-24(33-16-19)29(30,31)32/h3-16H,17-18H2,1-2H3,(H,34,36).
What are the key properties of N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 58370255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).