trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H16F3N3O4S2 — CID 67524287

IUPACtrans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N[C@]2(C(=O)O)C[C@H]2c2ccccc2)s1
InChIInChI=1S/C19H16F3N3O4S2/c1-25-13(9-15(23-25)19(20,21)22)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)/t12-,18+/m0/s1
InChIKeyJKYIOWLTAPNJDH-KPZWWZAWSA-N
MW471.48 g/mol
LogP3.46
Rot. Bonds6

About trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524287) has the molecular formula C19H16F3N3O4S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67524287
Molecular FormulaC19H16F3N3O4S2
Molecular Weight471.48 g/mol
Exact Mass471.05
IUPAC Nametrans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N[C@]2(C(=O)O)C[C@H]2c2ccccc2)s1
InChIInChI=1S/C19H16F3N3O4S2/c1-25-13(9-15(23-25)19(20,21)22)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)/t12-,18+/m0/s1
InChIKeyJKYIOWLTAPNJDH-KPZWWZAWSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67524287) is trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is Cn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N[C@]2(C(=O)O)C[C@H]2c2ccccc2)s1.
What is the InChIKey of trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JKYIOWLTAPNJDH-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H16F3N3O4S2/c1-25-13(9-15(23-25)19(20,21)22)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)/t12-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 471.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).