1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C22H16BrF6N5O2S — CID 42758168

IUPAC1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2cccc(Br)c2)s1)C1CCCN1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16BrF6N5O2S/c23-14-4-1-3-11(7-14)18-32-33-19(37-18)31-17(35)16-5-2-6-34(16)20(36)30-15-9-12(21(24,25)26)8-13(10-15)22(27,28)29/h1,3-4,7-10,16H,2,5-6H2,(H,30,36)(H,31,33,35)
InChIKeyJBPBCVHEOUWPCX-UHFFFAOYSA-N
MW608.36 g/mol
LogP6.64
Rot. Bonds4

About 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42758168) has the molecular formula C22H16BrF6N5O2S and a molecular weight of 608.36 g/mol. Its IUPAC name is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID42758168
Molecular FormulaC22H16BrF6N5O2S
Molecular Weight608.36 g/mol
Exact Mass607.01
IUPAC Name1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2cccc(Br)c2)s1)C1CCCN1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16BrF6N5O2S/c23-14-4-1-3-11(7-14)18-32-33-19(37-18)31-17(35)16-5-2-6-34(16)20(36)30-15-9-12(21(24,25)26)8-13(10-15)22(27,28)29/h1,3-4,7-10,16H,2,5-6H2,(H,30,36)(H,31,33,35)
InChIKeyJBPBCVHEOUWPCX-UHFFFAOYSA-N
XLogP6.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.36
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 42758168) is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1nnc(-c2cccc(Br)c2)s1)C1CCCN1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is JBPBCVHEOUWPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF6N5O2S/c23-14-4-1-3-11(7-14)18-32-33-19(37-18)31-17(35)16-5-2-6-34(16)20(36)30-15-9-12(21(24,25)26)8-13(10-15)22(27,28)29/h1,3-4,7-10,16H,2,5-6H2,(H,30,36)(H,31,33,35).
What are the key properties of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 608.36 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42758168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).