2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C42H40F3NO8 — CID 44633026

IUPAC2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H22F3N.C20H18O8/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t16-;/m1./s1
InChIKeyAJIBGZKQOAVKEB-PKLMIRHRSA-N
MW743.77 g/mol
LogP8.37
Rot. Bonds13

About 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 44633026) has the molecular formula C42H40F3NO8 and a molecular weight of 743.77 g/mol. Its IUPAC name is 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID44633026
Molecular FormulaC42H40F3NO8
Molecular Weight743.77 g/mol
Exact Mass743.27
IUPAC Name2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H22F3N.C20H18O8/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t16-;/m1./s1
InChIKeyAJIBGZKQOAVKEB-PKLMIRHRSA-N
XLogP8.37
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 44633026) is 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is AJIBGZKQOAVKEB-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H22F3N.C20H18O8/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t16-;/m1./s1.
What are the key properties of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 743.77 g/mol, XLogP of 8.37, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 44633026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).