N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine

C66H71F4N5O5 — CID 157240876

IUPACN-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
SMILESCC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.[C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NCc2ccccc2)ccc1F
InChIInChI=1S/C36H38FN3O2.C30H33F3N2O3/c1-36(2)41-34(32(21-26-13-7-4-8-14-26)39-24-28-17-11-6-12-18-28)35(42-36)33(22-27-15-9-5-10-16-27)40-25-29-19-20-30(37)31(23-29)38-3;1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22/h4-20,23,32-35,39-40H,21-22,24-25H2,1-2H3;3-17,24-27,34H,18-20H2,1-2H3,(H,35,36)/t32-,33-,34?,35?;24-,25-,26?,27?/m11/s1
InChIKeyAVEVSDUMKYRZBO-ORDSPQOKSA-N
MW1090.32 g/mol
LogP12.20
Rot. Bonds22

About N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine

N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine (PubChem CID 157240876) has the molecular formula C66H71F4N5O5 and a molecular weight of 1090.32 g/mol. Its IUPAC name is N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
PubChem CID157240876
Molecular FormulaC66H71F4N5O5
Molecular Weight1090.32 g/mol
Exact Mass1089.54
IUPAC NameN-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
SMILESCC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.[C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NCc2ccccc2)ccc1F
InChIInChI=1S/C36H38FN3O2.C30H33F3N2O3/c1-36(2)41-34(32(21-26-13-7-4-8-14-26)39-24-28-17-11-6-12-18-28)35(42-36)33(22-27-15-9-5-10-16-27)40-25-29-19-20-30(37)31(23-29)38-3;1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22/h4-20,23,32-35,39-40H,21-22,24-25H2,1-2H3;3-17,24-27,34H,18-20H2,1-2H3,(H,35,36)/t32-,33-,34?,35?;24-,25-,26?,27?/m11/s1
InChIKeyAVEVSDUMKYRZBO-ORDSPQOKSA-N
XLogP12.20
TPSA106.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.32
LogP ≤ 512.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine with MolForge

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Related Compounds

(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 59910645
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 59910646
(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 59953200
N-[(1R)-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 59953206
N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-nitrophenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 140425510
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;(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;methane
CID 157663258
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine;N-[(1R)-1-[2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 159836677
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine;methylsulfanylmethane
CID 160977670
N-[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;N-[(1R)-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 161097736
N-benzyl-1-[5-[1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 23382186

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
The IUPAC name of N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine (CID 157240876) is N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine.
What is the SMILES notation for N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
The canonical SMILES for N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine is CC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)C([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.[C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NCc2ccccc2)ccc1F.
What is the InChIKey of N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
The InChIKey is AVEVSDUMKYRZBO-ORDSPQOKSA-N. The full InChI is InChI=1S/C36H38FN3O2.C30H33F3N2O3/c1-36(2)41-34(32(21-26-13-7-4-8-14-26)39-24-28-17-11-6-12-18-28)35(42-36)33(22-27-15-9-5-10-16-27)40-25-29-19-20-30(37)31(23-29)38-3;1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22/h4-20,23,32-35,39-40H,21-22,24-25H2,1-2H3;3-17,24-27,34H,18-20H2,1-2H3,(H,35,36)/t32-,33-,34?,35?;24-,25-,26?,27?/m11/s1.
What are the key properties of N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?
N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine has a molecular weight of 1090.32 g/mol, XLogP of 12.20, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide;(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine is sourced from PubChem (CID 157240876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).