2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid

C23H24F3N3O6 — CID 71730150

IUPAC2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H24F3N3O6/c24-23(25,26)35-19-11-5-16(6-12-19)29-22(33)28-15-3-9-18(10-4-15)34-17-7-1-14(2-8-17)21(32)27-13-20(30)31/h1-2,5-8,11-12,15,18H,3-4,9-10,13H2,(H,27,32)(H,30,31)(H2,28,29,33)
InChIKeyAJDPQOBDAJWFMH-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.91
Rot. Bonds8

About 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid

2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid (PubChem CID 71730150) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid
PubChem CID71730150
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H24F3N3O6/c24-23(25,26)35-19-11-5-16(6-12-19)29-22(33)28-15-3-9-18(10-4-15)34-17-7-1-14(2-8-17)21(32)27-13-20(30)31/h1-2,5-8,11-12,15,18H,3-4,9-10,13H2,(H,27,32)(H,30,31)(H2,28,29,33)
InChIKeyAJDPQOBDAJWFMH-UHFFFAOYSA-N
XLogP3.91
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid (CID 71730150) is 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid?
The InChIKey is AJDPQOBDAJWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c24-23(25,26)35-19-11-5-16(6-12-19)29-22(33)28-15-3-9-18(10-4-15)34-17-7-1-14(2-8-17)21(32)27-13-20(30)31/h1-2,5-8,11-12,15,18H,3-4,9-10,13H2,(H,27,32)(H,30,31)(H2,28,29,33).
What are the key properties of 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid?
2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid has a molecular weight of 495.45 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetic acid is sourced from PubChem (CID 71730150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).