2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid

C27H30F3N3O4 — CID 174707358

IUPAC2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCC2CC(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)CCC2C1=O
InChIInChI=1S/C27H30F3N3O4/c1-2-26(14-23(34)35)11-10-17-12-16(6-8-21(17)24(26)36)18-7-9-22(31-15-18)33-25(37)32-20-5-3-4-19(13-20)27(28,29)30/h3-5,7,9,13,15-17,21H,2,6,8,10-12,14H2,1H3,(H,34,35)(H2,31,32,33,37)
InChIKeyVZOZADGESHVMHN-UHFFFAOYSA-N
MW517.55 g/mol
LogP6.48
Rot. Bonds6

About 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid

2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid (PubChem CID 174707358) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid
PubChem CID174707358
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCC2CC(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)CCC2C1=O
InChIInChI=1S/C27H30F3N3O4/c1-2-26(14-23(34)35)11-10-17-12-16(6-8-21(17)24(26)36)18-7-9-22(31-15-18)33-25(37)32-20-5-3-4-19(13-20)27(28,29)30/h3-5,7,9,13,15-17,21H,2,6,8,10-12,14H2,1H3,(H,34,35)(H2,31,32,33,37)
InChIKeyVZOZADGESHVMHN-UHFFFAOYSA-N
XLogP6.48
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid (CID 174707358) is 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCC2CC(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)CCC2C1=O.
What is the InChIKey of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid?
The InChIKey is VZOZADGESHVMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-2-26(14-23(34)35)11-10-17-12-16(6-8-21(17)24(26)36)18-7-9-22(31-15-18)33-25(37)32-20-5-3-4-19(13-20)27(28,29)30/h3-5,7,9,13,15-17,21H,2,6,8,10-12,14H2,1H3,(H,34,35)(H2,31,32,33,37).
What are the key properties of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid?
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid has a molecular weight of 517.55 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 174707358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).