1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C26H24ClF3N4O — CID 66724646

IUPAC1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC2CC1
InChIInChI=1S/C26H23F3N4O.ClH/c1-31-24-17-8-11-32(12-9-17)15-21(24)20-6-7-22(30-25(20)31)33-13-10-18(14-23(33)34)16-2-4-19(5-3-16)26(27,28)29;/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3;1H
InChIKeyATVRTZNUTOVZFV-UHFFFAOYSA-N
MW500.95 g/mol
LogP5.52
Rot. Bonds2

About 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66724646) has the molecular formula C26H24ClF3N4O and a molecular weight of 500.95 g/mol. Its IUPAC name is 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID66724646
Molecular FormulaC26H24ClF3N4O
Molecular Weight500.95 g/mol
Exact Mass500.16
IUPAC Name1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC2CC1
InChIInChI=1S/C26H23F3N4O.ClH/c1-31-24-17-8-11-32(12-9-17)15-21(24)20-6-7-22(30-25(20)31)33-13-10-18(14-23(33)34)16-2-4-19(5-3-16)26(27,28)29;/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3;1H
InChIKeyATVRTZNUTOVZFV-UHFFFAOYSA-N
XLogP5.52
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66724646) is 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is Cl.Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC2CC1.
What is the InChIKey of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The InChIKey is ATVRTZNUTOVZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O.ClH/c1-31-24-17-8-11-32(12-9-17)15-21(24)20-6-7-22(30-25(20)31)33-13-10-18(14-23(33)34)16-2-4-19(5-3-16)26(27,28)29;/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3;1H.
What are the key properties of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 500.95 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66724646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).