8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

C17H16ClF3N4O3S — CID 46917945

IUPAC8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N1CCC2(CC1)CC(O)c1cccc(Cl)c1O2
InChIInChI=1S/C17H16ClF3N4O3S/c18-10-3-1-2-9-11(26)8-16(28-12(9)10)4-6-25(7-5-16)15(27)22-14-24-23-13(29-14)17(19,20)21/h1-3,11,26H,4-8H2,(H,22,24,27)
InChIKeyYMAIPNSBUGLAER-UHFFFAOYSA-N
MW448.85 g/mol
LogP4.09
Rot. Bonds1

About 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (PubChem CID 46917945) has the molecular formula C17H16ClF3N4O3S and a molecular weight of 448.85 g/mol. Its IUPAC name is 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
PubChem CID46917945
Molecular FormulaC17H16ClF3N4O3S
Molecular Weight448.85 g/mol
Exact Mass448.06
IUPAC Name8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N1CCC2(CC1)CC(O)c1cccc(Cl)c1O2
InChIInChI=1S/C17H16ClF3N4O3S/c18-10-3-1-2-9-11(26)8-16(28-12(9)10)4-6-25(7-5-16)15(27)22-14-24-23-13(29-14)17(19,20)21/h1-3,11,26H,4-8H2,(H,22,24,27)
InChIKeyYMAIPNSBUGLAER-UHFFFAOYSA-N
XLogP4.09
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (CID 46917945) is 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)N1CCC2(CC1)CC(O)c1cccc(Cl)c1O2.
What is the InChIKey of 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The InChIKey is YMAIPNSBUGLAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3S/c18-10-3-1-2-9-11(26)8-16(28-12(9)10)4-6-25(7-5-16)15(27)22-14-24-23-13(29-14)17(19,20)21/h1-3,11,26H,4-8H2,(H,22,24,27).
What are the key properties of 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide has a molecular weight of 448.85 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 46917945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).