3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

C33H33F3N2O6 — CID 20742160

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)c(CO)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H33F3N2O6/c34-33(35,36)44-29-15-14-27(19-26(29)20-39)38-32(43)28(24-12-10-23(11-13-24)22-4-2-1-3-5-22)18-21-6-8-25(9-7-21)31(42)37-17-16-30(40)41/h4,6-15,19,28,39H,1-3,5,16-18,20H2,(H,37,42)(H,38,43)(H,40,41)
InChIKeyVXGRPMDTFGLZNB-UHFFFAOYSA-N
MW610.63 g/mol
LogP6.20
Rot. Bonds12

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742160) has the molecular formula C33H33F3N2O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742160
Molecular FormulaC33H33F3N2O6
Molecular Weight610.63 g/mol
Exact Mass610.23
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)c(CO)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H33F3N2O6/c34-33(35,36)44-29-15-14-27(19-26(29)20-39)38-32(43)28(24-12-10-23(11-13-24)22-4-2-1-3-5-22)18-21-6-8-25(9-7-21)31(42)37-17-16-30(40)41/h4,6-15,19,28,39H,1-3,5,16-18,20H2,(H,37,42)(H,38,43)(H,40,41)
InChIKeyVXGRPMDTFGLZNB-UHFFFAOYSA-N
XLogP6.20
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742160) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)c(CO)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is VXGRPMDTFGLZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O6/c34-33(35,36)44-29-15-14-27(19-26(29)20-39)38-32(43)28(24-12-10-23(11-13-24)22-4-2-1-3-5-22)18-21-6-8-25(9-7-21)31(42)37-17-16-30(40)41/h4,6-15,19,28,39H,1-3,5,16-18,20H2,(H,37,42)(H,38,43)(H,40,41).
What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 610.63 g/mol, XLogP of 6.20, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).