N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C17H19F3N4O2S — CID 133492241

IUPACN-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C17H19F3N4O2S/c1-26-13-4-2-11(3-5-13)10-21-14(25)12-6-8-24(9-7-12)16-23-22-15(27-16)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,25)
InChIKeyXKROMESBRBNBRJ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.10
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 133492241) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID133492241
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C17H19F3N4O2S/c1-26-13-4-2-11(3-5-13)10-21-14(25)12-6-8-24(9-7-12)16-23-22-15(27-16)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,25)
InChIKeyXKROMESBRBNBRJ-UHFFFAOYSA-N
XLogP3.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 133492241) is N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is XKROMESBRBNBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-26-13-4-2-11(3-5-13)10-21-14(25)12-6-8-24(9-7-12)16-23-22-15(27-16)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 133492241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).