2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one

C33H36F3NO2 — CID 143814457

IUPAC2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one
SMILESC=C(C(C)c1ccc(CC2CCCC2=O)cc1)N(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C33H36F3NO2/c1-23(26-14-12-25(13-15-26)22-28-10-7-11-31(28)38)24(2)37(3)21-20-32(27-8-5-4-6-9-27)39-30-18-16-29(17-19-30)33(34,35)36/h4-6,8-9,12-19,23,28,32H,2,7,10-11,20-22H2,1,3H3
InChIKeyKWEBHGCEMXPMCI-UHFFFAOYSA-N
MW535.65 g/mol
LogP8.38
Rot. Bonds11

About 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one

2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one (PubChem CID 143814457) has the molecular formula C33H36F3NO2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one
PubChem CID143814457
Molecular FormulaC33H36F3NO2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one
SMILESC=C(C(C)c1ccc(CC2CCCC2=O)cc1)N(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C33H36F3NO2/c1-23(26-14-12-25(13-15-26)22-28-10-7-11-31(28)38)24(2)37(3)21-20-32(27-8-5-4-6-9-27)39-30-18-16-29(17-19-30)33(34,35)36/h4-6,8-9,12-19,23,28,32H,2,7,10-11,20-22H2,1,3H3
InChIKeyKWEBHGCEMXPMCI-UHFFFAOYSA-N
XLogP8.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one?
The IUPAC name of 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one (CID 143814457) is 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one.
What is the SMILES notation for 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one?
The canonical SMILES for 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one is C=C(C(C)c1ccc(CC2CCCC2=O)cc1)N(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one?
The InChIKey is KWEBHGCEMXPMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3NO2/c1-23(26-14-12-25(13-15-26)22-28-10-7-11-31(28)38)24(2)37(3)21-20-32(27-8-5-4-6-9-27)39-30-18-16-29(17-19-30)33(34,35)36/h4-6,8-9,12-19,23,28,32H,2,7,10-11,20-22H2,1,3H3.
What are the key properties of 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one?
2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one has a molecular weight of 535.65 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]but-3-en-2-yl]phenyl]methyl]cyclopentan-1-one is sourced from PubChem (CID 143814457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).