trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C19H16F3N3O4S2 — CID 59692453

IUPACtrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)cn2)s1)C(=O)O
InChIInChI=1S/C19H16F3N3O4S2/c1-17(12-5-3-2-4-6-12)11-18(17,16(26)27)24-31(28,29)15-8-7-14(30-15)25-10-13(9-23-25)19(20,21)22/h2-10,24H,11H2,1H3,(H,26,27)/t17-,18-/m1/s1
InChIKeyBYTZDMOXWOLBAF-QZTJIDSGSA-N
MW471.48 g/mol
LogP3.42
Rot. Bonds6

About trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692453) has the molecular formula C19H16F3N3O4S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692453
Molecular FormulaC19H16F3N3O4S2
Molecular Weight471.48 g/mol
Exact Mass471.05
IUPAC Nametrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)cn2)s1)C(=O)O
InChIInChI=1S/C19H16F3N3O4S2/c1-17(12-5-3-2-4-6-12)11-18(17,16(26)27)24-31(28,29)15-8-7-14(30-15)25-10-13(9-23-25)19(20,21)22/h2-10,24H,11H2,1H3,(H,26,27)/t17-,18-/m1/s1
InChIKeyBYTZDMOXWOLBAF-QZTJIDSGSA-N
XLogP3.42
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692453) is trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)cn2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is BYTZDMOXWOLBAF-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H16F3N3O4S2/c1-17(12-5-3-2-4-6-12)11-18(17,16(26)27)24-31(28,29)15-8-7-14(30-15)25-10-13(9-23-25)19(20,21)22/h2-10,24H,11H2,1H3,(H,26,27)/t17-,18-/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 471.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).