2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

C27H23F3N2O4 — CID 71061713

IUPAC2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C27H23F3N2O4/c28-27(29,30)16-26(15-23(33)34)13-12-19-14-18(8-11-22(19)24(26)35)17-6-9-21(10-7-17)32-25(36)31-20-4-2-1-3-5-20/h1-11,14H,12-13,15-16H2,(H,33,34)(H2,31,32,36)
InChIKeySAKJAQCRZKYULA-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.54
Rot. Bonds6

About 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061713) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061713
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Name2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C27H23F3N2O4/c28-27(29,30)16-26(15-23(33)34)13-12-19-14-18(8-11-22(19)24(26)35)17-6-9-21(10-7-17)32-25(36)31-20-4-2-1-3-5-20/h1-11,14H,12-13,15-16H2,(H,33,34)(H2,31,32,36)
InChIKeySAKJAQCRZKYULA-UHFFFAOYSA-N
XLogP6.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061713) is 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is SAKJAQCRZKYULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c28-27(29,30)16-26(15-23(33)34)13-12-19-14-18(8-11-22(19)24(26)35)17-6-9-21(10-7-17)32-25(36)31-20-4-2-1-3-5-20/h1-11,14H,12-13,15-16H2,(H,33,34)(H2,31,32,36).
What are the key properties of 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 496.49 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).