(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C16H14ClF4NO5S — CID 68500139

IUPAC(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C16H14ClF4NO5S/c17-10-5-8(18)1-2-12(10)28(26,27)9-6-11(13(23)24)22(7-9)14(25)15(3-4-15)16(19,20)21/h1-2,5,9,11H,3-4,6-7H2,(H,23,24)/t9-,11+/m1/s1
InChIKeyPUMAHUIRRQZAIC-KOLCDFICSA-N
MW443.80 g/mol
LogP2.65
Rot. Bonds4

About (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 68500139) has the molecular formula C16H14ClF4NO5S and a molecular weight of 443.80 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID68500139
Molecular FormulaC16H14ClF4NO5S
Molecular Weight443.80 g/mol
Exact Mass443.02
IUPAC Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C16H14ClF4NO5S/c17-10-5-8(18)1-2-12(10)28(26,27)9-6-11(13(23)24)22(7-9)14(25)15(3-4-15)16(19,20)21/h1-2,5,9,11H,3-4,6-7H2,(H,23,24)/t9-,11+/m1/s1
InChIKeyPUMAHUIRRQZAIC-KOLCDFICSA-N
XLogP2.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 68500139) is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PUMAHUIRRQZAIC-KOLCDFICSA-N. The full InChI is InChI=1S/C16H14ClF4NO5S/c17-10-5-8(18)1-2-12(10)28(26,27)9-6-11(13(23)24)22(7-9)14(25)15(3-4-15)16(19,20)21/h1-2,5,9,11H,3-4,6-7H2,(H,23,24)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 443.80 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68500139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).