(3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H11ClF3N3O2S — CID 122063756

IUPAC(3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nnc(-c3ccccc3Cl)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O2S/c15-10-4-2-1-3-7(10)11-19-20-13(24-11)21-5-8(12(22)23)9(6-21)14(16,17)18/h1-4,8-9H,5-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyXSICEUPRIHMWFS-RKDXNWHRSA-N
MW377.78 g/mol
LogP3.56
Rot. Bonds3

About (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063756) has the molecular formula C14H11ClF3N3O2S and a molecular weight of 377.78 g/mol. Its IUPAC name is (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063756
Molecular FormulaC14H11ClF3N3O2S
Molecular Weight377.78 g/mol
Exact Mass377.02
IUPAC Name(3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nnc(-c3ccccc3Cl)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O2S/c15-10-4-2-1-3-7(10)11-19-20-13(24-11)21-5-8(12(22)23)9(6-21)14(16,17)18/h1-4,8-9H,5-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyXSICEUPRIHMWFS-RKDXNWHRSA-N
XLogP3.56
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063756) is (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nnc(-c3ccccc3Cl)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XSICEUPRIHMWFS-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2S/c15-10-4-2-1-3-7(10)11-19-20-13(24-11)21-5-8(12(22)23)9(6-21)14(16,17)18/h1-4,8-9H,5-6H2,(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 377.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).