3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one

C30H34FNO3 — CID 146389650

IUPAC3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(C3CC(=O)CCC3C)c2F)cc1
InChIInChI=1S/C30H34FNO3/c1-20-15-28(27-17-24(33)10-5-21(27)2)30(31)29(16-20)32(18-22-6-11-25(34-3)12-7-22)19-23-8-13-26(35-4)14-9-23/h6-9,11-16,21,27H,5,10,17-19H2,1-4H3
InChIKeyYCRCBHAPCSAYOH-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.83
Rot. Bonds8

About 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one

3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one (PubChem CID 146389650) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one
PubChem CID146389650
Molecular FormulaC30H34FNO3
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(C3CC(=O)CCC3C)c2F)cc1
InChIInChI=1S/C30H34FNO3/c1-20-15-28(27-17-24(33)10-5-21(27)2)30(31)29(16-20)32(18-22-6-11-25(34-3)12-7-22)19-23-8-13-26(35-4)14-9-23/h6-9,11-16,21,27H,5,10,17-19H2,1-4H3
InChIKeyYCRCBHAPCSAYOH-UHFFFAOYSA-N
XLogP6.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-4-methylcyclohexan-1-one
CID 146389426
ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate
CID 146389706
3-[6-[(4-methoxyphenyl)methylamino]-4-methyl-2-pyridinyl]-4-methylcyclohexan-1-one
CID 155681743
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146389530
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 115240195
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
N-ethyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylbenzamide
CID 75422754
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
6-[bis[(4-methoxyphenyl)methyl]amino]-2H-pyridin-3-one
CID 175904139

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one?
The IUPAC name of 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one (CID 146389650) is 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(C3CC(=O)CCC3C)c2F)cc1.
What is the InChIKey of 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one?
The InChIKey is YCRCBHAPCSAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-20-15-28(27-17-24(33)10-5-21(27)2)30(31)29(16-20)32(18-22-6-11-25(34-3)12-7-22)19-23-8-13-26(35-4)14-9-23/h6-9,11-16,21,27H,5,10,17-19H2,1-4H3.
What are the key properties of 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one?
3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one has a molecular weight of 475.60 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 146389650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).