(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene

C37H54F3NO3 — CID 143822757

IUPAC(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene
SMILESC=CC.C=CC(=C)C.CC(=O)C[C@@H](C(C)=O)N(C)[C@H](C)c1ccc(C(C)(C)C)cc1.CCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H29NO2.C10H11F3O.C5H8.C3H6/c1-13(21)12-18(15(3)22)20(7)14(2)16-8-10-17(11-9-16)19(4,5)6;1-2-3-8-4-6-9(7-5-8)14-10(11,12)13;1-4-5(2)3;1-3-2/h8-11,14,18H,12H2,1-7H3;4-7H,2-3H2,1H3;4H,1-2H2,3H3;3H,1H2,2H3/t14-,18+;;;/m1.../s1
InChIKeyXPCNMXHAIVSZPB-URKBNYLXSA-N
MW617.84 g/mol
LogP10.39
Rot. Bonds10

About (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene

(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene (PubChem CID 143822757) has the molecular formula C37H54F3NO3 and a molecular weight of 617.84 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene
PubChem CID143822757
Molecular FormulaC37H54F3NO3
Molecular Weight617.84 g/mol
Exact Mass617.41
IUPAC Name(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene
SMILESC=CC.C=CC(=C)C.CC(=O)C[C@@H](C(C)=O)N(C)[C@H](C)c1ccc(C(C)(C)C)cc1.CCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H29NO2.C10H11F3O.C5H8.C3H6/c1-13(21)12-18(15(3)22)20(7)14(2)16-8-10-17(11-9-16)19(4,5)6;1-2-3-8-4-6-9(7-5-8)14-10(11,12)13;1-4-5(2)3;1-3-2/h8-11,14,18H,12H2,1-7H3;4-7H,2-3H2,1H3;4H,1-2H2,3H3;3H,1H2,2H3/t14-,18+;;;/m1.../s1
InChIKeyXPCNMXHAIVSZPB-URKBNYLXSA-N
XLogP10.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene with MolForge

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Related Compounds

N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide
CID 143822803
N-[1-(4-tert-butylphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 143822863
[4-[1-(trifluoromethoxy)ethyl]phenyl] 4-propylbenzoate
CID 139813530
N-[1-(4-tert-butylphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide;ethylbenzene
CID 143822741
N-methyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-(1-phenylethyl)acetamide
CID 55572578
4-(4-tert-butylphenyl)-N,N-dimethylbutan-2-amine
CID 19885160
1-[2-[difluoro-(4-propylphenyl)methoxy]ethyl]-4-(trifluoromethoxy)benzene
CID 54046364
2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63701677
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343
1-propyl-4-[2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzene
CID 54383292
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007734

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene?
The IUPAC name of (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene (CID 143822757) is (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene is C=CC.C=CC(=C)C.CC(=O)C[C@@H](C(C)=O)N(C)[C@H](C)c1ccc(C(C)(C)C)cc1.CCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene?
The InChIKey is XPCNMXHAIVSZPB-URKBNYLXSA-N. The full InChI is InChI=1S/C19H29NO2.C10H11F3O.C5H8.C3H6/c1-13(21)12-18(15(3)22)20(7)14(2)16-8-10-17(11-9-16)19(4,5)6;1-2-3-8-4-6-9(7-5-8)14-10(11,12)13;1-4-5(2)3;1-3-2/h8-11,14,18H,12H2,1-7H3;4-7H,2-3H2,1H3;4H,1-2H2,3H3;3H,1H2,2H3/t14-,18+;;;/m1.../s1.
What are the key properties of (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene?
(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene has a molecular weight of 617.84 g/mol, XLogP of 10.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 143822757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).