3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one

C27H24ClF3N2O2S — CID 46846442

IUPAC3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(CN(C)Cc4ccc(OC(F)(F)F)cc4)s3)cc2)c(=O)c1Cl
InChIInChI=1S/C27H24ClF3N2O2S/c1-16-24(26(34)25(28)17(2)32-16)20-8-6-19(7-9-20)23-13-12-22(36-23)15-33(3)14-18-4-10-21(11-5-18)35-27(29,30)31/h4-13H,14-15H2,1-3H3,(H,32,34)
InChIKeyHOEPCSZNVZUHBC-UHFFFAOYSA-N
MW533.02 g/mol
LogP7.57
Rot. Bonds7

About 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one

3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one (PubChem CID 46846442) has the molecular formula C27H24ClF3N2O2S and a molecular weight of 533.02 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one
PubChem CID46846442
Molecular FormulaC27H24ClF3N2O2S
Molecular Weight533.02 g/mol
Exact Mass532.12
IUPAC Name3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(CN(C)Cc4ccc(OC(F)(F)F)cc4)s3)cc2)c(=O)c1Cl
InChIInChI=1S/C27H24ClF3N2O2S/c1-16-24(26(34)25(28)17(2)32-16)20-8-6-19(7-9-20)23-13-12-22(36-23)15-33(3)14-18-4-10-21(11-5-18)35-27(29,30)31/h4-13H,14-15H2,1-3H3,(H,32,34)
InChIKeyHOEPCSZNVZUHBC-UHFFFAOYSA-N
XLogP7.57
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one?
The IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one (CID 46846442) is 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(-c3ccc(CN(C)Cc4ccc(OC(F)(F)F)cc4)s3)cc2)c(=O)c1Cl.
What is the InChIKey of 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one?
The InChIKey is HOEPCSZNVZUHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O2S/c1-16-24(26(34)25(28)17(2)32-16)20-8-6-19(7-9-20)23-13-12-22(36-23)15-33(3)14-18-4-10-21(11-5-18)35-27(29,30)31/h4-13H,14-15H2,1-3H3,(H,32,34).
What are the key properties of 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one?
3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one has a molecular weight of 533.02 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 46846442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).