2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

C33H36F3NO3 — CID 67186042

IUPAC2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C33H36F3NO3/c1-3-5-6-7-8-9-10-11-14-24-17-18-26(29-16-13-12-15-28(24)29)23-37(31(38)32(39)40)30(4-2)25-19-21-27(22-20-25)33(34,35)36/h12-13,15-22,30H,3-10,23H2,1-2H3,(H,39,40)
InChIKeyQNAVAEROGXBUMJ-UHFFFAOYSA-N
MW551.65 g/mol
LogP8.53
Rot. Bonds11

About 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67186042) has the molecular formula C33H36F3NO3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67186042
Molecular FormulaC33H36F3NO3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C33H36F3NO3/c1-3-5-6-7-8-9-10-11-14-24-17-18-26(29-16-13-12-15-28(24)29)23-37(31(38)32(39)40)30(4-2)25-19-21-27(22-20-25)33(34,35)36/h12-13,15-22,30H,3-10,23H2,1-2H3,(H,39,40)
InChIKeyQNAVAEROGXBUMJ-UHFFFAOYSA-N
XLogP8.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 10129523
CID 10129523
CID 44473508
CID 44473508
CID 10195704
CID 10195704
CID 10288817
CID 10288817
CID 16040813
CID 16040813
CID 16041181
CID 16041181
CID 16041353
CID 16041353
CID 16041354
CID 16041354
CID 16041356
CID 16041356
CID 16041358
CID 16041358
CID 67185276
CID 67185276
CID 67185470
CID 67185470

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67186042) is 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is QNAVAEROGXBUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3NO3/c1-3-5-6-7-8-9-10-11-14-24-17-18-26(29-16-13-12-15-28(24)29)23-37(31(38)32(39)40)30(4-2)25-19-21-27(22-20-25)33(34,35)36/h12-13,15-22,30H,3-10,23H2,1-2H3,(H,39,40).
What are the key properties of 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 551.65 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67186042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).