[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone

C23H22FN7O2 — CID 71565666

IUPAC[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)c1
InChIInChI=1S/C23H22FN7O2/c1-16-2-4-20(22(12-16)31-27-8-9-28-31)23(32)29-10-11-33-15-19(29)14-17-13-18(3-5-21(17)24)30-25-6-7-26-30/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m1/s1
InChIKeyHWCNAOSLUJKVML-LJQANCHMSA-N
MW447.47 g/mol
LogP2.38
Rot. Bonds5

About [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone

[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71565666) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71565666
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)c1
InChIInChI=1S/C23H22FN7O2/c1-16-2-4-20(22(12-16)31-27-8-9-28-31)23(32)29-10-11-33-15-19(29)14-17-13-18(3-5-21(17)24)30-25-6-7-26-30/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m1/s1
InChIKeyHWCNAOSLUJKVML-LJQANCHMSA-N
XLogP2.38
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71565666) is [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)c1.
What is the InChIKey of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HWCNAOSLUJKVML-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-16-2-4-20(22(12-16)31-27-8-9-28-31)23(32)29-10-11-33-15-19(29)14-17-13-18(3-5-21(17)24)30-25-6-7-26-30/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 447.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71565666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).