(1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine

C27H32F3NO3 — CID 163589732

IUPAC(1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOCCOc1ccc(CN[C@H](C)c2cccc(OC)c2)cc1C1=CCC(C)(C(F)(F)F)C=C1
InChIInChI=1S/C27H32F3NO3/c1-19(22-6-5-7-23(17-22)33-4)31-18-20-8-9-25(34-15-14-32-3)24(16-20)21-10-12-26(2,13-11-21)27(28,29)30/h5-12,16-17,19,31H,13-15,18H2,1-4H3/t19-,26?/m1/s1
InChIKeyGOMVLSSSULBMIX-ICCFGIFFSA-N
MW475.55 g/mol
LogP6.48
Rot. Bonds10

About (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine

(1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 163589732) has the molecular formula C27H32F3NO3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID163589732
Molecular FormulaC27H32F3NO3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name(1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOCCOc1ccc(CN[C@H](C)c2cccc(OC)c2)cc1C1=CCC(C)(C(F)(F)F)C=C1
InChIInChI=1S/C27H32F3NO3/c1-19(22-6-5-7-23(17-22)33-4)31-18-20-8-9-25(34-15-14-32-3)24(16-20)21-10-12-26(2,13-11-21)27(28,29)30/h5-12,16-17,19,31H,13-15,18H2,1-4H3/t19-,26?/m1/s1
InChIKeyGOMVLSSSULBMIX-ICCFGIFFSA-N
XLogP6.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine 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

(1R)-N-[[4-(2-methoxyethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-phenylethanamine
CID 10387924
2-methoxy-5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81354169
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213
(1R)-1-(3-methoxyphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 28712390
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 119126832
N-[[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 22391576
N-[[4-methoxy-3-(1-methylindol-6-yl)phenyl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 22391610

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine (CID 163589732) is (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine is COCCOc1ccc(CN[C@H](C)c2cccc(OC)c2)cc1C1=CCC(C)(C(F)(F)F)C=C1.
What is the InChIKey of (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is GOMVLSSSULBMIX-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H32F3NO3/c1-19(22-6-5-7-23(17-22)33-4)31-18-20-8-9-25(34-15-14-32-3)24(16-20)21-10-12-26(2,13-11-21)27(28,29)30/h5-12,16-17,19,31H,13-15,18H2,1-4H3/t19-,26?/m1/s1.
What are the key properties of (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine?
(1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 475.55 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-(2-methoxyethoxy)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 163589732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).