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

C27H27Cl2F3N2O2 — CID 68625848

IUPAC3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
SMILESCCCN(CC#Cc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cc1)Cc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C27H26ClF3N2O2.ClH/c1-4-15-33(17-21-9-13-23(14-10-21)35-27(29,30)31)16-5-6-20-7-11-22(12-8-20)24-18(2)32-19(3)25(28)26(24)34;/h7-14H,4,15-17H2,1-3H3,(H,32,34);1H
InChIKeyMTMFSJXDEVWKCI-UHFFFAOYSA-N
MW539.43 g/mol
LogP6.90
Rot. Bonds7

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

3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride (PubChem CID 68625848) has the molecular formula C27H27Cl2F3N2O2 and a molecular weight of 539.43 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
PubChem CID68625848
Molecular FormulaC27H27Cl2F3N2O2
Molecular Weight539.43 g/mol
Exact Mass538.14
IUPAC Name3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
SMILESCCCN(CC#Cc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cc1)Cc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C27H26ClF3N2O2.ClH/c1-4-15-33(17-21-9-13-23(14-10-21)35-27(29,30)31)16-5-6-20-7-11-22(12-8-20)24-18(2)32-19(3)25(28)26(24)34;/h7-14H,4,15-17H2,1-3H3,(H,32,34);1H
InChIKeyMTMFSJXDEVWKCI-UHFFFAOYSA-N
XLogP6.90
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 56.90
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-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?
The IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride (CID 68625848) is 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride.
What is the SMILES notation for 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?
The canonical SMILES for 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride is CCCN(CC#Cc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cc1)Cc1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?
The InChIKey is MTMFSJXDEVWKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O2.ClH/c1-4-15-33(17-21-9-13-23(14-10-21)35-27(29,30)31)16-5-6-20-7-11-22(12-8-20)24-18(2)32-19(3)25(28)26(24)34;/h7-14H,4,15-17H2,1-3H3,(H,32,34);1H.
What are the key properties of 3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?
3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride has a molecular weight of 539.43 g/mol, XLogP of 6.90, 7 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-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride is sourced from PubChem (CID 68625848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).