2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide

C23H20ClF3N4O3S2 — CID 166030705

IUPAC2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)s2)cc1Cl
InChIInChI=1S/C23H20ClF3N4O3S2/c1-30(2)22(32)16-8-7-15(13-18(16)24)21-29-28-20(35-21)14-9-11-31(12-10-14)36(33,34)19-6-4-3-5-17(19)23(25,26)27/h3-9,13H,10-12H2,1-2H3
InChIKeyXDDXJHUCGPBGIO-UHFFFAOYSA-N
MW557.02 g/mol
LogP5.06
Rot. Bonds5

About 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 166030705) has the molecular formula C23H20ClF3N4O3S2 and a molecular weight of 557.02 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID166030705
Molecular FormulaC23H20ClF3N4O3S2
Molecular Weight557.02 g/mol
Exact Mass556.06
IUPAC Name2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)s2)cc1Cl
InChIInChI=1S/C23H20ClF3N4O3S2/c1-30(2)22(32)16-8-7-15(13-18(16)24)21-29-28-20(35-21)14-9-11-31(12-10-14)36(33,34)19-6-4-3-5-17(19)23(25,26)27/h3-9,13H,10-12H2,1-2H3
InChIKeyXDDXJHUCGPBGIO-UHFFFAOYSA-N
XLogP5.06
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 166030705) is 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide is CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)s2)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XDDXJHUCGPBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S2/c1-30(2)22(32)16-8-7-15(13-18(16)24)21-29-28-20(35-21)14-9-11-31(12-10-14)36(33,34)19-6-4-3-5-17(19)23(25,26)27/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 557.02 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 166030705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).