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VQXGFTRYIKHZFS-UHFFFAOYSA-N

C26H23F3N2O3 — CID 118467823

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccc2C1
InChIInChI=1S/C26H23F3N2O3/c27-26(28,29)21-7-11-23(12-8-21)31-25(34)30-22-9-5-17(6-10-22)19-4-3-18-13-16(14-24(32)33)1-2-20(18)15-19/h3-12,15-16H,1-2,13-14H2,(H,32,33)(H2,30,31,34)
InChIKeyVQXGFTRYIKHZFS-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.60
Rot. Bonds5

About VQXGFTRYIKHZFS-UHFFFAOYSA-N

VQXGFTRYIKHZFS-UHFFFAOYSA-N (PubChem CID 118467823) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound NameVQXGFTRYIKHZFS-UHFFFAOYSA-N
PubChem CID118467823
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name2-[6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccc2C1
InChIInChI=1S/C26H23F3N2O3/c27-26(28,29)21-7-11-23(12-8-21)31-25(34)30-22-9-5-17(6-10-22)19-4-3-18-13-16(14-24(32)33)1-2-20(18)15-19/h3-12,15-16H,1-2,13-14H2,(H,32,33)(H2,30,31,34)
InChIKeyVQXGFTRYIKHZFS-UHFFFAOYSA-N
XLogP6.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of VQXGFTRYIKHZFS-UHFFFAOYSA-N?
The IUPAC name of VQXGFTRYIKHZFS-UHFFFAOYSA-N (CID 118467823) is 2-[6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for VQXGFTRYIKHZFS-UHFFFAOYSA-N?
The canonical SMILES for VQXGFTRYIKHZFS-UHFFFAOYSA-N is O=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccc2C1.
What is the InChIKey of VQXGFTRYIKHZFS-UHFFFAOYSA-N?
The InChIKey is VQXGFTRYIKHZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c27-26(28,29)21-7-11-23(12-8-21)31-25(34)30-22-9-5-17(6-10-22)19-4-3-18-13-16(14-24(32)33)1-2-20(18)15-19/h3-12,15-16H,1-2,13-14H2,(H,32,33)(H2,30,31,34).
What are the key properties of VQXGFTRYIKHZFS-UHFFFAOYSA-N?
VQXGFTRYIKHZFS-UHFFFAOYSA-N has a molecular weight of 468.48 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for VQXGFTRYIKHZFS-UHFFFAOYSA-N is sourced from PubChem (CID 118467823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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