[4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C22H21F3N6O2 — CID 67117025

IUPAC[4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)[C@H]3C2)c(-n2nccn2)c1
InChIInChI=1S/C22H21F3N6O2/c1-33-16-2-3-17(18(11-16)31-27-7-8-28-31)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3/t14-,19-/m0/s1
InChIKeyVSHKXJBZUXATST-LIRRHRJNSA-N
MW458.44 g/mol
LogP3.04
Rot. Bonds4

About [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 67117025) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID67117025
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)[C@H]3C2)c(-n2nccn2)c1
InChIInChI=1S/C22H21F3N6O2/c1-33-16-2-3-17(18(11-16)31-27-7-8-28-31)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3/t14-,19-/m0/s1
InChIKeyVSHKXJBZUXATST-LIRRHRJNSA-N
XLogP3.04
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 67117025) is [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)[C@H]3C2)c(-n2nccn2)c1.
What is the InChIKey of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is VSHKXJBZUXATST-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-33-16-2-3-17(18(11-16)31-27-7-8-28-31)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3/t14-,19-/m0/s1.
What are the key properties of [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
[4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 67117025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).