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

C27H29F3N2O4 — CID 71080495

IUPAC2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-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/C27H29F3N2O4/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/h6-11,14,20H,1-5,12-13,15-16H2,(H,33,34)(H2,31,32,36)
InChIKeyCWYQUFIEHBERIY-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.35
Rot. Bonds6

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

2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71080495) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71080495
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-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/C27H29F3N2O4/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/h6-11,14,20H,1-5,12-13,15-16H2,(H,33,34)(H2,31,32,36)
InChIKeyCWYQUFIEHBERIY-UHFFFAOYSA-N
XLogP6.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71063107
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
2-[(2R)-6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118467770
2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 75202139
carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
CID 159845062
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
CID 25204428
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 3271031

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71080495) is 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-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-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is CWYQUFIEHBERIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/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/h6-11,14,20H,1-5,12-13,15-16H2,(H,33,34)(H2,31,32,36).
What are the key properties of 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 502.53 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71080495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).