2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C30H25F4N3O4S — CID 59585725

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(S(=O)(=O)c1ccc(Oc3ccccn3)cc1)C2
InChIInChI=1S/C30H25F4N3O4S/c1-19-5-7-21-18-37(42(39,40)23-10-8-22(9-11-23)41-28-4-2-3-14-35-28)15-13-24(21)29(19)36-27(38)17-20-6-12-25(26(31)16-20)30(32,33)34/h2-12,14,16H,13,15,17-18H2,1H3,(H,36,38)
InChIKeyWLCORTMETWFQPA-UHFFFAOYSA-N
MW599.61 g/mol
LogP6.27
Rot. Bonds7

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 59585725) has the molecular formula C30H25F4N3O4S and a molecular weight of 599.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID59585725
Molecular FormulaC30H25F4N3O4S
Molecular Weight599.61 g/mol
Exact Mass599.15
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(S(=O)(=O)c1ccc(Oc3ccccn3)cc1)C2
InChIInChI=1S/C30H25F4N3O4S/c1-19-5-7-21-18-37(42(39,40)23-10-8-22(9-11-23)41-28-4-2-3-14-35-28)15-13-24(21)29(19)36-27(38)17-20-6-12-25(26(31)16-20)30(32,33)34/h2-12,14,16H,13,15,17-18H2,1H3,(H,36,38)
InChIKeyWLCORTMETWFQPA-UHFFFAOYSA-N
XLogP6.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 59585725) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is Cc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(S(=O)(=O)c1ccc(Oc3ccccn3)cc1)C2.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is WLCORTMETWFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O4S/c1-19-5-7-21-18-37(42(39,40)23-10-8-22(9-11-23)41-28-4-2-3-14-35-28)15-13-24(21)29(19)36-27(38)17-20-6-12-25(26(31)16-20)30(32,33)34/h2-12,14,16H,13,15,17-18H2,1H3,(H,36,38).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 599.61 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59585725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).