[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C25H23F3N4O — CID 67116717

IUPAC[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5ccccc5)n4)[C@H]3C2)c1
InChIInChI=1S/C25H23F3N4O/c1-16-7-8-20(25(26,27)28)19(13-16)24(33)31-12-10-18-14-32(21(18)15-31)22-9-11-29-23(30-22)17-5-3-2-4-6-17/h2-9,11,13,18,21H,10,12,14-15H2,1H3/t18-,21-/m0/s1
InChIKeyPRZINKCNQUYNTL-RXVVDRJESA-N
MW452.48 g/mol
LogP4.82
Rot. Bonds3

About [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 67116717) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID67116717
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5ccccc5)n4)[C@H]3C2)c1
InChIInChI=1S/C25H23F3N4O/c1-16-7-8-20(25(26,27)28)19(13-16)24(33)31-12-10-18-14-32(21(18)15-31)22-9-11-29-23(30-22)17-5-3-2-4-6-17/h2-9,11,13,18,21H,10,12,14-15H2,1H3/t18-,21-/m0/s1
InChIKeyPRZINKCNQUYNTL-RXVVDRJESA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 67116717) is [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5ccccc5)n4)[C@H]3C2)c1.
What is the InChIKey of [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is PRZINKCNQUYNTL-RXVVDRJESA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-16-7-8-20(25(26,27)28)19(13-16)24(33)31-12-10-18-14-32(21(18)15-31)22-9-11-29-23(30-22)17-5-3-2-4-6-17/h2-9,11,13,18,21H,10,12,14-15H2,1H3/t18-,21-/m0/s1.
What are the key properties of [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 452.48 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 67116717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).