cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

C29H28FN5O2 — CID 166557054

IUPACcis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCc1cc(CN[C@@H]2CCC[C@@H]2O)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C29H28FN5O2/c1-17-11-18(15-31-24-7-4-8-26(24)36)12-25-27(17)37-29(33-25)20-6-3-5-19(13-20)22-10-9-21(30)14-23(22)28-34-32-16-35(28)2/h3,5-6,9-14,16,24,26,31,36H,4,7-8,15H2,1-2H3/t24-,26+/m1/s1
InChIKeyGOGQGOXGHHOISJ-RSXGOPAZSA-N
MW497.57 g/mol
LogP5.41
Rot. Bonds6

About cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166557054) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
PubChem CID166557054
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Namecis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCc1cc(CN[C@@H]2CCC[C@@H]2O)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C29H28FN5O2/c1-17-11-18(15-31-24-7-4-8-26(24)36)12-25-27(17)37-29(33-25)20-6-3-5-19(13-20)22-10-9-21(30)14-23(22)28-34-32-16-35(28)2/h3,5-6,9-14,16,24,26,31,36H,4,7-8,15H2,1-2H3/t24-,26+/m1/s1
InChIKeyGOGQGOXGHHOISJ-RSXGOPAZSA-N
XLogP5.41
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166557054) is cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is Cc1cc(CN[C@@H]2CCC[C@@H]2O)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.
What is the InChIKey of cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The InChIKey is GOGQGOXGHHOISJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-17-11-18(15-31-24-7-4-8-26(24)36)12-25-27(17)37-29(33-25)20-6-3-5-19(13-20)22-10-9-21(30)14-23(22)28-34-32-16-35(28)2/h3,5-6,9-14,16,24,26,31,36H,4,7-8,15H2,1-2H3/t24-,26+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 497.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166557054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).