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

C23H19ClF3N5O — CID 118949170

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ncccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H19ClF3N5O/c1-12-30-19-15(20(31-12)21-28-9-4-10-29-21)11-13-5-2-8-17(19)32(13)22(33)14-6-3-7-16(18(14)24)23(25,26)27/h3-4,6-7,9-10,13,17H,2,5,8,11H2,1H3/t13-,17+/m0/s1
InChIKeyCMIQITWFRNKAPW-SUMWQHHRSA-N
MW473.89 g/mol
LogP5.21
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-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-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949170) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-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-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949170
Molecular FormulaC23H19ClF3N5O
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ncccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H19ClF3N5O/c1-12-30-19-15(20(31-12)21-28-9-4-10-29-21)11-13-5-2-8-17(19)32(13)22(33)14-6-3-7-16(18(14)24)23(25,26)27/h3-4,6-7,9-10,13,17H,2,5,8,11H2,1H3/t13-,17+/m0/s1
InChIKeyCMIQITWFRNKAPW-SUMWQHHRSA-N
XLogP5.21
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-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-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949170) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-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-pyrimidin-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-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ncccn2)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-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is CMIQITWFRNKAPW-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c1-12-30-19-15(20(31-12)21-28-9-4-10-29-21)11-13-5-2-8-17(19)32(13)22(33)14-6-3-7-16(18(14)24)23(25,26)27/h3-4,6-7,9-10,13,17H,2,5,8,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-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-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 473.89 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).