(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine

C23H39F3N2 — CID 166750649

IUPAC(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine
SMILESC=C(C)/C=C\CN1CCC2(CC1)CC(CCN(C)C[C@H](C(C)C)C(F)(F)F)C2
InChIInChI=1S/C23H39F3N2/c1-18(2)7-6-11-28-13-9-22(10-14-28)15-20(16-22)8-12-27(5)17-21(19(3)4)23(24,25)26/h6-7,19-21H,1,8-17H2,2-5H3/b7-6-/t21-/m1/s1
InChIKeyBFNGBKYEKKJPOH-IZRJCCQOSA-N
MW400.57 g/mol
LogP5.77
Rot. Bonds9

About (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine

(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine (PubChem CID 166750649) has the molecular formula C23H39F3N2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine
PubChem CID166750649
Molecular FormulaC23H39F3N2
Molecular Weight400.57 g/mol
Exact Mass400.31
IUPAC Name(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine
SMILESC=C(C)/C=C\CN1CCC2(CC1)CC(CCN(C)C[C@H](C(C)C)C(F)(F)F)C2
InChIInChI=1S/C23H39F3N2/c1-18(2)7-6-11-28-13-9-22(10-14-28)15-20(16-22)8-12-27(5)17-21(19(3)4)23(24,25)26/h6-7,19-21H,1,8-17H2,2-5H3/b7-6-/t21-/m1/s1
InChIKeyBFNGBKYEKKJPOH-IZRJCCQOSA-N
XLogP5.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4,4-Dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
CID 139554288
1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
CID 166907449
4-[3-(4-Fluorocyclohexa-1,5-dien-1-yl)-2,3-dimethylbutan-2-yl]-1-methylpiperidine
CID 169637028
1-[2-Ethenyl-5-methyl-5-(trifluoromethyl)cyclohex-2-en-1-yl]-4-prop-2-enylpiperidine
CID 170033278
ethane;4-methyl-4-propan-2-yl-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine
CID 142264899
7-[(E)-5-methyl-4-methylidenehex-2-enyl]-7-azaspiro[3.5]nonane
CID 155394727

Frequently Asked Questions

What is the IUPAC name of (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine?
The IUPAC name of (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine (CID 166750649) is (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine.
What is the SMILES notation for (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine?
The canonical SMILES for (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine is C=C(C)/C=C\CN1CCC2(CC1)CC(CCN(C)C[C@H](C(C)C)C(F)(F)F)C2.
What is the InChIKey of (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine?
The InChIKey is BFNGBKYEKKJPOH-IZRJCCQOSA-N. The full InChI is InChI=1S/C23H39F3N2/c1-18(2)7-6-11-28-13-9-22(10-14-28)15-20(16-22)8-12-27(5)17-21(19(3)4)23(24,25)26/h6-7,19-21H,1,8-17H2,2-5H3/b7-6-/t21-/m1/s1.
What are the key properties of (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine?
(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine has a molecular weight of 400.57 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 166750649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).