2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid

C34H35F4N3O2 — CID 178113717

IUPAC2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid
SMILESCN(Cc1ccccc1)CC(CF)NC(C(=O)O)(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C34H35F4N3O2/c1-40(22-26-11-5-2-6-12-26)25-30(21-35)39-33(32(42)43,34(36,37)38)29-17-19-31(20-18-29)41(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28/h2-20,30,39H,21-25H2,1H3,(H,42,43)
InChIKeyIBJXEOKCTXUVLD-UHFFFAOYSA-N
MW593.67 g/mol
LogP6.80
Rot. Bonds14

About 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid

2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid (PubChem CID 178113717) has the molecular formula C34H35F4N3O2 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid
PubChem CID178113717
Molecular FormulaC34H35F4N3O2
Molecular Weight593.67 g/mol
Exact Mass593.27
IUPAC Name2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid
SMILESCN(Cc1ccccc1)CC(CF)NC(C(=O)O)(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C34H35F4N3O2/c1-40(22-26-11-5-2-6-12-26)25-30(21-35)39-33(32(42)43,34(36,37)38)29-17-19-31(20-18-29)41(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28/h2-20,30,39H,21-25H2,1H3,(H,42,43)
InChIKeyIBJXEOKCTXUVLD-UHFFFAOYSA-N
XLogP6.80
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014
2-[4-(dibenzylamino)phenyl]-1-fluorobutan-2-ol
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3-[benzyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 2765888
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 152740064
N-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 130847733
1-N-benzyl-2-N-ethyl-1-N-methylbutane-1,2-diamine
CID 62038846
1-[benzyl(methyl)amino]-3-[ethyl(methyl)amino]propan-2-ol
CID 110929931
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
2-[benzyl(methyl)amino]-N-[4-(diethylamino)phenyl]acetamide
CID 27133835

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid (CID 178113717) is 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid is CN(Cc1ccccc1)CC(CF)NC(C(=O)O)(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is IBJXEOKCTXUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O2/c1-40(22-26-11-5-2-6-12-26)25-30(21-35)39-33(32(42)43,34(36,37)38)29-17-19-31(20-18-29)41(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28/h2-20,30,39H,21-25H2,1H3,(H,42,43).
What are the key properties of 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid?
2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 593.67 g/mol, XLogP of 6.80, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[benzyl(methyl)amino]-3-fluoropropan-2-yl]amino]-2-[4-(dibenzylamino)phenyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 178113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).