(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C42H38F3NO8-2 — CID 131740175

IUPAC(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;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)[C@](O)(C(=O)[O-])[C@@](O)(C(=O)[O-])C(=O)c2ccc(C)cc2)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)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/p-2/t16-;19-,20-/m10/s1
InChIKeyFSYMFKGMTHBTQZ-HZUWJCSYSA-L
MW741.76 g/mol
LogP4.47
Rot. Bonds13

About (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 131740175) has the molecular formula C42H38F3NO8-2 and a molecular weight of 741.76 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID131740175
Molecular FormulaC42H38F3NO8-2
Molecular Weight741.76 g/mol
Exact Mass741.26
IUPAC Name(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;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)[C@](O)(C(=O)[O-])[C@@](O)(C(=O)[O-])C(=O)c2ccc(C)cc2)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)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/p-2/t16-;19-,20-/m10/s1
InChIKeyFSYMFKGMTHBTQZ-HZUWJCSYSA-L
XLogP4.47
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.76
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 131740175) is (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;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)[C@](O)(C(=O)[O-])[C@@](O)(C(=O)[O-])C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is FSYMFKGMTHBTQZ-HZUWJCSYSA-L. 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)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,27-28H,1-2H3,(H,23,24)(H,25,26)/p-2/t16-;19-,20-/m10/s1.
What are the key properties of (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 741.76 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 131740175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).