(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride

C25H31ClF3NO4 — CID 162314675

IUPAC(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@@H](CCCc2ccccc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C25H30F3NO4.ClH/c1-17-22(14-19-10-12-21(13-11-19)33-25(26,27)28)20(15-31-16-23(29)24(30)32-17)9-5-8-18-6-3-2-4-7-18;/h2-4,6-7,10-13,17,20,22-23H,5,8-9,14-16,29H2,1H3;1H/t17-,20+,22-,23-;/m0./s1
InChIKeyJGDKNPVAUNPGSV-RZCIVRKWSA-N
MW501.97 g/mol
LogP5.09
Rot. Bonds7

About (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride (PubChem CID 162314675) has the molecular formula C25H31ClF3NO4 and a molecular weight of 501.97 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
PubChem CID162314675
Molecular FormulaC25H31ClF3NO4
Molecular Weight501.97 g/mol
Exact Mass501.19
IUPAC Name(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@@H](CCCc2ccccc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C25H30F3NO4.ClH/c1-17-22(14-19-10-12-21(13-11-19)33-25(26,27)28)20(15-31-16-23(29)24(30)32-17)9-5-8-18-6-3-2-4-7-18;/h2-4,6-7,10-13,17,20,22-23H,5,8-9,14-16,29H2,1H3;1H/t17-,20+,22-,23-;/m0./s1
InChIKeyJGDKNPVAUNPGSV-RZCIVRKWSA-N
XLogP5.09
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride with MolForge

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Related Compounds

(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
CID 118653537
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
CID 118501788
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
1-phenyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidine
CID 141113382
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride (CID 162314675) is (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride is C[C@@H]1OC(=O)[C@@H](N)COC[C@@H](CCCc2ccccc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride?
The InChIKey is JGDKNPVAUNPGSV-RZCIVRKWSA-N. The full InChI is InChI=1S/C25H30F3NO4.ClH/c1-17-22(14-19-10-12-21(13-11-19)33-25(26,27)28)20(15-31-16-23(29)24(30)32-17)9-5-8-18-6-3-2-4-7-18;/h2-4,6-7,10-13,17,20,22-23H,5,8-9,14-16,29H2,1H3;1H/t17-,20+,22-,23-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride has a molecular weight of 501.97 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride is sourced from PubChem (CID 162314675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).