8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide

C56H58F12N2O7 — CID 165055721

IUPAC8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide
SMILESCCC(=O)CCCCCCC(=O)Nc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.O=C(O)CCCCCCC(=O)Nc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C29H31F6NO3.C27H27F6NO4/c1-2-24(37)7-5-3-4-6-8-26(38)36-23-11-12-25-19(16-23)9-10-20(27(25)39)13-18-14-21(28(30,31)32)17-22(15-18)29(33,34)35;28-26(29,30)19-12-16(13-20(15-19)27(31,32)33)11-18-8-7-17-14-21(9-10-22(17)25(18)38)34-23(35)5-3-1-2-4-6-24(36)37/h11-12,14-17,20H,2-10,13H2,1H3,(H,36,38);9-10,12-15,18H,1-8,11H2,(H,34,35)(H,36,37)
InChIKeyQJNFOLPNPGWHEV-UHFFFAOYSA-N
MW1099.06 g/mol
LogP15.05
Rot. Bonds21

About 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide

8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide (PubChem CID 165055721) has the molecular formula C56H58F12N2O7 and a molecular weight of 1099.06 g/mol. Its IUPAC name is 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide.

Molecular Properties

Compound Name8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide
PubChem CID165055721
Molecular FormulaC56H58F12N2O7
Molecular Weight1099.06 g/mol
Exact Mass1098.41
IUPAC Name8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide
SMILESCCC(=O)CCCCCCC(=O)Nc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.O=C(O)CCCCCCC(=O)Nc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C29H31F6NO3.C27H27F6NO4/c1-2-24(37)7-5-3-4-6-8-26(38)36-23-11-12-25-19(16-23)9-10-20(27(25)39)13-18-14-21(28(30,31)32)17-22(15-18)29(33,34)35;28-26(29,30)19-12-16(13-20(15-19)27(31,32)33)11-18-8-7-17-14-21(9-10-22(17)25(18)38)34-23(35)5-3-1-2-4-6-24(36)37/h11-12,14-17,20H,2-10,13H2,1H3,(H,36,38);9-10,12-15,18H,1-8,11H2,(H,34,35)(H,36,37)
InChIKeyQJNFOLPNPGWHEV-UHFFFAOYSA-N
XLogP15.05
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.06
LogP ≤ 515.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide?
The IUPAC name of 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide (CID 165055721) is 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide.
What is the SMILES notation for 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide?
The canonical SMILES for 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide is CCC(=O)CCCCCCC(=O)Nc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.O=C(O)CCCCCCC(=O)Nc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide?
The InChIKey is QJNFOLPNPGWHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6NO3.C27H27F6NO4/c1-2-24(37)7-5-3-4-6-8-26(38)36-23-11-12-25-19(16-23)9-10-20(27(25)39)13-18-14-21(28(30,31)32)17-22(15-18)29(33,34)35;28-26(29,30)19-12-16(13-20(15-19)27(31,32)33)11-18-8-7-17-14-21(9-10-22(17)25(18)38)34-23(35)5-3-1-2-4-6-24(36)37/h11-12,14-17,20H,2-10,13H2,1H3,(H,36,38);9-10,12-15,18H,1-8,11H2,(H,34,35)(H,36,37).
What are the key properties of 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide?
8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide has a molecular weight of 1099.06 g/mol, XLogP of 15.05, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide is sourced from PubChem (CID 165055721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).