[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C24H20ClF3N4O — CID 118949174

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H20ClF3N4O/c1-13-30-21(18-9-2-3-11-29-18)16-12-14-6-4-10-19(22(16)31-13)32(14)23(33)15-7-5-8-17(20(15)25)24(26,27)28/h2-3,5,7-9,11,14,19H,4,6,10,12H2,1H3/t14-,19+/m0/s1
InChIKeyQUHGAEUYLCDTNZ-IFXJQAMLSA-N
MW472.90 g/mol
LogP5.81
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949174) has the molecular formula C24H20ClF3N4O and a molecular weight of 472.90 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949174
Molecular FormulaC24H20ClF3N4O
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H20ClF3N4O/c1-13-30-21(18-9-2-3-11-29-18)16-12-14-6-4-10-19(22(16)31-13)32(14)23(33)15-7-5-8-17(20(15)25)24(26,27)28/h2-3,5,7-9,11,14,19H,4,6,10,12H2,1H3/t14-,19+/m0/s1
InChIKeyQUHGAEUYLCDTNZ-IFXJQAMLSA-N
XLogP5.81
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949174) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ccccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is QUHGAEUYLCDTNZ-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H20ClF3N4O/c1-13-30-21(18-9-2-3-11-29-18)16-12-14-6-4-10-19(22(16)31-13)32(14)23(33)15-7-5-8-17(20(15)25)24(26,27)28/h2-3,5,7-9,11,14,19H,4,6,10,12H2,1H3/t14-,19+/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 472.90 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).