5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C23H22F4N4OS — CID 60524411

IUPAC5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1cccc(C(F)(F)F)c1)N(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1CC1
InChIInChI=1S/C23H22F4N4OS/c1-14(16-3-2-4-17(11-16)23(25,26)27)31(19-9-10-19)13-20-29-30-22(33-20)21(32)28-12-15-5-7-18(24)8-6-15/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,28,32)
InChIKeyOPYFAPUXNZLRHL-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.35
Rot. Bonds8

About 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 60524411) has the molecular formula C23H22F4N4OS and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID60524411
Molecular FormulaC23H22F4N4OS
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1cccc(C(F)(F)F)c1)N(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1CC1
InChIInChI=1S/C23H22F4N4OS/c1-14(16-3-2-4-17(11-16)23(25,26)27)31(19-9-10-19)13-20-29-30-22(33-20)21(32)28-12-15-5-7-18(24)8-6-15/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,28,32)
InChIKeyOPYFAPUXNZLRHL-UHFFFAOYSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 60524411) is 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CC(c1cccc(C(F)(F)F)c1)N(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1CC1.
What is the InChIKey of 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OPYFAPUXNZLRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4OS/c1-14(16-3-2-4-17(11-16)23(25,26)27)31(19-9-10-19)13-20-29-30-22(33-20)21(32)28-12-15-5-7-18(24)8-6-15/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,28,32).
What are the key properties of 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 60524411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).