fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal

C34H44F2N4O8 — CID 162437408

IUPACfluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal
SMILESCNC(=O)c1ccc(F)cc1.COCC(C(=O)N1CCOCC1)n1cccc(N(C)CC(CC=O)c2ccc(OC)cc2)c1=O.OCF
InChIInChI=1S/C25H33N3O6.C8H8FNO.CH3FO/c1-26(17-20(10-14-29)19-6-8-21(33-3)9-7-19)22-5-4-11-28(25(22)31)23(18-32-2)24(30)27-12-15-34-16-13-27;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h4-9,11,14,20,23H,10,12-13,15-18H2,1-3H3;2-5H,1H3,(H,10,11);3H,1H2
InChIKeyLLMVNLMNIKESHH-UHFFFAOYSA-N
MW674.74 g/mol
LogP2.80
Rot. Bonds12

About fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal

fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal (PubChem CID 162437408) has the molecular formula C34H44F2N4O8 and a molecular weight of 674.74 g/mol. Its IUPAC name is fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal.

Molecular Properties

Compound Namefluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal
PubChem CID162437408
Molecular FormulaC34H44F2N4O8
Molecular Weight674.74 g/mol
Exact Mass674.31
IUPAC Namefluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal
SMILESCNC(=O)c1ccc(F)cc1.COCC(C(=O)N1CCOCC1)n1cccc(N(C)CC(CC=O)c2ccc(OC)cc2)c1=O.OCF
InChIInChI=1S/C25H33N3O6.C8H8FNO.CH3FO/c1-26(17-20(10-14-29)19-6-8-21(33-3)9-7-19)22-5-4-11-28(25(22)31)23(18-32-2)24(30)27-12-15-34-16-13-27;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h4-9,11,14,20,23H,10,12-13,15-18H2,1-3H3;2-5H,1H3,(H,10,11);3H,1H2
InChIKeyLLMVNLMNIKESHH-UHFFFAOYSA-N
XLogP2.80
TPSA139.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.74
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide
CID 162437577
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 30834692
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
N-methyl-4-[[methyl-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]amino]methyl]benzamide
CID 9125046
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 30834808
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 7496625
N-[2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 55393375
4-fluoro-N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 38800266
4-methoxy-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9231603
N-[(S)-(4-methoxyphenyl)-phenylmethyl]morpholine-4-carboxamide
CID 94513081
2-(4-fluorophenoxy)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]acetamide
CID 94822842

Frequently Asked Questions

What is the IUPAC name of fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal?
The IUPAC name of fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal (CID 162437408) is fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal.
What is the SMILES notation for fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal?
The canonical SMILES for fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal is CNC(=O)c1ccc(F)cc1.COCC(C(=O)N1CCOCC1)n1cccc(N(C)CC(CC=O)c2ccc(OC)cc2)c1=O.OCF.
What is the InChIKey of fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal?
The InChIKey is LLMVNLMNIKESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6.C8H8FNO.CH3FO/c1-26(17-20(10-14-29)19-6-8-21(33-3)9-7-19)22-5-4-11-28(25(22)31)23(18-32-2)24(30)27-12-15-34-16-13-27;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h4-9,11,14,20,23H,10,12-13,15-18H2,1-3H3;2-5H,1H3,(H,10,11);3H,1H2.
What are the key properties of fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal?
fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal has a molecular weight of 674.74 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethanol;4-fluoro-N-methylbenzamide;4-[[1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxo-3-pyridinyl]-methylamino]-3-(4-methoxyphenyl)butanal is sourced from PubChem (CID 162437408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).