N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

C30H32F3NO4 — CID 10697454

IUPACN-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(F)(F)F)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C30H32F3NO4/c1-29(2)37-26(21-36-20-24-16-10-5-11-17-24)27(38-29)25(18-22-12-6-3-7-13-22)34(28(35)30(31,32)33)19-23-14-8-4-9-15-23/h3-17,25-27H,18-21H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyDLULLGLXWUJKQD-PVHODMMVSA-N
MW527.58 g/mol
LogP5.93
Rot. Bonds10

About N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 10697454) has the molecular formula C30H32F3NO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
PubChem CID10697454
Molecular FormulaC30H32F3NO4
Molecular Weight527.58 g/mol
Exact Mass527.23
IUPAC NameN-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(F)(F)F)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C30H32F3NO4/c1-29(2)37-26(21-36-20-24-16-10-5-11-17-24)27(38-29)25(18-22-12-6-3-7-13-22)34(28(35)30(31,32)33)19-23-14-8-4-9-15-23/h3-17,25-27H,18-21H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyDLULLGLXWUJKQD-PVHODMMVSA-N
XLogP5.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 15338635
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 15516175
1-[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone
CID 19379373
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243
1-[2-[Dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 54522464
(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
CID 58354381
1-[(1S,2S)-2-(4-fluorophenyl)-1-phenyl-2-phenylmethoxyethyl]pyrrolidin-2-one
CID 59552072
1-[(1R,2R)-2-(4-fluorophenyl)-1-phenyl-2-phenylmethoxyethyl]pyrrolidin-2-one
CID 59552165
N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953191
N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59972931

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 10697454) is N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is CC1(C)O[C@@H]([C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(F)(F)F)[C@H](COCc2ccccc2)O1.
What is the InChIKey of N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is DLULLGLXWUJKQD-PVHODMMVSA-N. The full InChI is InChI=1S/C30H32F3NO4/c1-29(2)37-26(21-36-20-24-16-10-5-11-17-24)27(38-29)25(18-22-12-6-3-7-13-22)34(28(35)30(31,32)33)19-23-14-8-4-9-15-23/h3-17,25-27H,18-21H2,1-2H3/t25-,26+,27+/m1/s1.
What are the key properties of N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 527.58 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10697454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).