1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one

C35H38F2N2O5 — CID 174559527

IUPAC1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one
SMILESCOc1ccc(CNCC(C(=O)C(CNCc2ccc(OC)cc2OC)c2cccc(F)c2)c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C35H38F2N2O5/c1-41-29-13-11-25(33(17-29)43-3)19-38-21-31(23-7-5-9-27(36)15-23)35(40)32(24-8-6-10-28(37)16-24)22-39-20-26-12-14-30(42-2)18-34(26)44-4/h5-18,31-32,38-39H,19-22H2,1-4H3
InChIKeyBBUAZWYMATVZAK-UHFFFAOYSA-N
MW604.69 g/mol
LogP6.02
Rot. Bonds16

About 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one

1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one (PubChem CID 174559527) has the molecular formula C35H38F2N2O5 and a molecular weight of 604.69 g/mol. Its IUPAC name is 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one
PubChem CID174559527
Molecular FormulaC35H38F2N2O5
Molecular Weight604.69 g/mol
Exact Mass604.27
IUPAC Name1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one
SMILESCOc1ccc(CNCC(C(=O)C(CNCc2ccc(OC)cc2OC)c2cccc(F)c2)c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C35H38F2N2O5/c1-41-29-13-11-25(33(17-29)43-3)19-38-21-31(23-7-5-9-27(36)15-23)35(40)32(24-8-6-10-28(37)16-24)22-39-20-26-12-14-30(42-2)18-34(26)44-4/h5-18,31-32,38-39H,19-22H2,1-4H3
InChIKeyBBUAZWYMATVZAK-UHFFFAOYSA-N
XLogP6.02
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182657
2-[(2,4-dimethoxyphenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 73211515
1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
1-(2,4-dimethoxyphenyl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 115967968
2-(2,4-dimethoxyphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 46528435
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
methyl 2-(3-fluorophenyl)-3-(4-methoxyphenoxy)propanoate
CID 117243479
1-[(2,4-dimethoxyphenyl)methylamino]-3-ethoxypropan-2-ol
CID 63931950
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid
CID 79431080
(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
CID 94816511
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one?
The IUPAC name of 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one (CID 174559527) is 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one?
The canonical SMILES for 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one is COc1ccc(CNCC(C(=O)C(CNCc2ccc(OC)cc2OC)c2cccc(F)c2)c2cccc(F)c2)c(OC)c1.
What is the InChIKey of 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one?
The InChIKey is BBUAZWYMATVZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N2O5/c1-41-29-13-11-25(33(17-29)43-3)19-38-21-31(23-7-5-9-27(36)15-23)35(40)32(24-8-6-10-28(37)16-24)22-39-20-26-12-14-30(42-2)18-34(26)44-4/h5-18,31-32,38-39H,19-22H2,1-4H3.
What are the key properties of 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one?
1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one has a molecular weight of 604.69 g/mol, XLogP of 6.02, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(2,4-dimethoxyphenyl)methylamino]-2,4-bis(3-fluorophenyl)pentan-3-one is sourced from PubChem (CID 174559527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).