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

C23H19F4N7O2 — CID 118117256

IUPAC[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F
InChIInChI=1S/C23H19F4N7O2/c24-20-4-2-17(33-28-5-6-29-33)11-15(20)12-18-14-36-10-9-32(18)22(35)19-3-1-16(23(25,26)27)13-21(19)34-30-7-8-31-34/h1-8,11,13,18H,9-10,12,14H2/t18-/m1/s1
InChIKeyHYFRBSMLWUEXKY-GOSISDBHSA-N
MW501.44 g/mol
LogP3.09
Rot. Bonds5

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

[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 118117256) has the molecular formula C23H19F4N7O2 and a molecular weight of 501.44 g/mol. Its IUPAC name is [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID118117256
Molecular FormulaC23H19F4N7O2
Molecular Weight501.44 g/mol
Exact Mass501.15
IUPAC Name[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F
InChIInChI=1S/C23H19F4N7O2/c24-20-4-2-17(33-28-5-6-29-33)11-15(20)12-18-14-36-10-9-32(18)22(35)19-3-1-16(23(25,26)27)13-21(19)34-30-7-8-31-34/h1-8,11,13,18H,9-10,12,14H2/t18-/m1/s1
InChIKeyHYFRBSMLWUEXKY-GOSISDBHSA-N
XLogP3.09
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.09
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]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone (CID 118117256) is [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F.
What is the InChIKey of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HYFRBSMLWUEXKY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19F4N7O2/c24-20-4-2-17(33-28-5-6-29-33)11-15(20)12-18-14-36-10-9-32(18)22(35)19-3-1-16(23(25,26)27)13-21(19)34-30-7-8-31-34/h1-8,11,13,18H,9-10,12,14H2/t18-/m1/s1.
What are the key properties of [(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 501.44 g/mol, XLogP of 3.09, 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]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118117256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).