3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

C28H33ClFN3O3 — CID 163831641

IUPAC3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(COCC(N)(CO)Cc2cccc(Cl)c2)cc(N(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C28H33ClFN3O3/c1-19(22-7-9-25(30)10-8-22)32-27(35)23-11-21(13-26(14-23)33(2)3)16-36-18-28(31,17-34)15-20-5-4-6-24(29)12-20/h4-14,19,34H,15-18,31H2,1-3H3,(H,32,35)/t19-,28?/m1/s1
InChIKeyOECYGFDPVHEKJJ-OJQMSQGESA-N
MW514.04 g/mol
LogP4.49
Rot. Bonds11

About 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (PubChem CID 163831641) has the molecular formula C28H33ClFN3O3 and a molecular weight of 514.04 g/mol. Its IUPAC name is 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
PubChem CID163831641
Molecular FormulaC28H33ClFN3O3
Molecular Weight514.04 g/mol
Exact Mass513.22
IUPAC Name3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(COCC(N)(CO)Cc2cccc(Cl)c2)cc(N(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C28H33ClFN3O3/c1-19(22-7-9-25(30)10-8-22)32-27(35)23-11-21(13-26(14-23)33(2)3)16-36-18-28(31,17-34)15-20-5-4-6-24(29)12-20/h4-14,19,34H,15-18,31H2,1-3H3,(H,32,35)/t19-,28?/m1/s1
InChIKeyOECYGFDPVHEKJJ-OJQMSQGESA-N
XLogP4.49
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
The IUPAC name of 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (CID 163831641) is 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1cc(COCC(N)(CO)Cc2cccc(Cl)c2)cc(N(C)C)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
The InChIKey is OECYGFDPVHEKJJ-OJQMSQGESA-N. The full InChI is InChI=1S/C28H33ClFN3O3/c1-19(22-7-9-25(30)10-8-22)32-27(35)23-11-21(13-26(14-23)33(2)3)16-36-18-28(31,17-34)15-20-5-4-6-24(29)12-20/h4-14,19,34H,15-18,31H2,1-3H3,(H,32,35)/t19-,28?/m1/s1.
What are the key properties of 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 514.04 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 163831641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).