N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H15F4N3O5S2 — CID 70684618

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O5S2/c1-26(10-11-4-3-5-13(21)8-11)19(28)16-17(20(22,23)24)25-18(33-16)12-6-7-15(34(2,31)32)14(9-12)27(29)30/h3-9H,10H2,1-2H3
InChIKeyVDRPYFBBLBGDEM-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.55
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 70684618) has the molecular formula C20H15F4N3O5S2 and a molecular weight of 517.48 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID70684618
Molecular FormulaC20H15F4N3O5S2
Molecular Weight517.48 g/mol
Exact Mass517.04
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O5S2/c1-26(10-11-4-3-5-13(21)8-11)19(28)16-17(20(22,23)24)25-18(33-16)12-6-7-15(34(2,31)32)14(9-12)27(29)30/h3-9H,10H2,1-2H3
InChIKeyVDRPYFBBLBGDEM-UHFFFAOYSA-N
XLogP4.55
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 70684618) is N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VDRPYFBBLBGDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O5S2/c1-26(10-11-4-3-5-13(21)8-11)19(28)16-17(20(22,23)24)25-18(33-16)12-6-7-15(34(2,31)32)14(9-12)27(29)30/h3-9H,10H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70684618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).