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

C26H24ClF3N2O2 — CID 46846437

IUPAC3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#CCN(C)CCc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/C26H24ClF3N2O2/c1-17-23(25(33)24(27)18(2)31-17)21-10-6-19(7-11-21)5-4-15-32(3)16-14-20-8-12-22(13-9-20)34-26(28,29)30/h6-13H,14-16H2,1-3H3,(H,31,33)
InChIKeyIGOBHXDNQUWSJP-UHFFFAOYSA-N
MW488.94 g/mol
LogP5.74
Rot. Bonds6

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

3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one (PubChem CID 46846437) has the molecular formula C26H24ClF3N2O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
PubChem CID46846437
Molecular FormulaC26H24ClF3N2O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#CCN(C)CCc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/C26H24ClF3N2O2/c1-17-23(25(33)24(27)18(2)31-17)21-10-6-19(7-11-21)5-4-15-32(3)16-14-20-8-12-22(13-9-20)34-26(28,29)30/h6-13H,14-16H2,1-3H3,(H,31,33)
InChIKeyIGOBHXDNQUWSJP-UHFFFAOYSA-N
XLogP5.74
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one?
The IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one (CID 46846437) is 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(C#CCN(C)CCc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.
What is the InChIKey of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one?
The InChIKey is IGOBHXDNQUWSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O2/c1-17-23(25(33)24(27)18(2)31-17)21-10-6-19(7-11-21)5-4-15-32(3)16-14-20-8-12-22(13-9-20)34-26(28,29)30/h6-13H,14-16H2,1-3H3,(H,31,33).
What are the key properties of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one?
3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one has a molecular weight of 488.94 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 46846437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).