(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride

C21H31ClF3NO3 — CID 162316815

IUPAC(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
SMILESCc1ccc(C[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2OCCCC(F)(F)F)cc1.Cl
InChIInChI=1S/C21H30F3NO3.ClH/c1-14-7-9-16(10-8-14)13-17-5-3-6-18(25)20(26)28-15(2)19(17)27-12-4-11-21(22,23)24;/h7-10,15,17-19H,3-6,11-13,25H2,1-2H3;1H/t15-,17+,18-,19-;/m0./s1
InChIKeyOJHMTENLHQBQKO-FQQPPKMMSA-N
MW437.93 g/mol
LogP4.75
Rot. Bonds6

About (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride (PubChem CID 162316815) has the molecular formula C21H31ClF3NO3 and a molecular weight of 437.93 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
PubChem CID162316815
Molecular FormulaC21H31ClF3NO3
Molecular Weight437.93 g/mol
Exact Mass437.19
IUPAC Name(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
SMILESCc1ccc(C[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2OCCCC(F)(F)F)cc1.Cl
InChIInChI=1S/C21H30F3NO3.ClH/c1-14-7-9-16(10-8-14)13-17-5-3-6-18(25)20(26)28-15(2)19(17)27-12-4-11-21(22,23)24;/h7-10,15,17-19H,3-6,11-13,25H2,1-2H3;1H/t15-,17+,18-,19-;/m0./s1
InChIKeyOJHMTENLHQBQKO-FQQPPKMMSA-N
XLogP4.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride (CID 162316815) is (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride is Cc1ccc(C[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2OCCCC(F)(F)F)cc1.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride?
The InChIKey is OJHMTENLHQBQKO-FQQPPKMMSA-N. The full InChI is InChI=1S/C21H30F3NO3.ClH/c1-14-7-9-16(10-8-14)13-17-5-3-6-18(25)20(26)28-15(2)19(17)27-12-4-11-21(22,23)24;/h7-10,15,17-19H,3-6,11-13,25H2,1-2H3;1H/t15-,17+,18-,19-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride has a molecular weight of 437.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride is sourced from PubChem (CID 162316815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).