1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide

C17H17ClF3N5O3S — CID 146094160

IUPAC1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C17H17ClF3N5O3S/c18-11-1-3-12(4-2-11)29-8-13-24-25-15(30-13)23-16(28)26-6-5-10(7-26)14(27)22-9-17(19,20)21/h1-4,10H,5-9H2,(H,22,27)(H,23,25,28)
InChIKeyHHNDVMRMPDUTIP-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.30
Rot. Bonds6

About 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide

1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 146094160) has the molecular formula C17H17ClF3N5O3S and a molecular weight of 463.87 g/mol. Its IUPAC name is 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
PubChem CID146094160
Molecular FormulaC17H17ClF3N5O3S
Molecular Weight463.87 g/mol
Exact Mass463.07
IUPAC Name1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C17H17ClF3N5O3S/c18-11-1-3-12(4-2-11)29-8-13-24-25-15(30-13)23-16(28)26-6-5-10(7-26)14(27)22-9-17(19,20)21/h1-4,10H,5-9H2,(H,22,27)(H,23,25,28)
InChIKeyHHNDVMRMPDUTIP-UHFFFAOYSA-N
XLogP3.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide (CID 146094160) is 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide is O=C(NCC(F)(F)F)C1CCN(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is HHNDVMRMPDUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O3S/c18-11-1-3-12(4-2-11)29-8-13-24-25-15(30-13)23-16(28)26-6-5-10(7-26)14(27)22-9-17(19,20)21/h1-4,10H,5-9H2,(H,22,27)(H,23,25,28).
What are the key properties of 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 463.87 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 146094160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).