N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide

C35H49FN2O5Si — CID 175998047

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(N(C(=O)C#C[Si](C(C)C)(C(C)C)C(C)C)c3ccc(C)c(CF)c3)CCOCC2)c(OC)c1
InChIInChI=1S/C35H49FN2O5Si/c1-24(2)44(25(3)4,26(5)6)19-14-33(39)38(30-12-10-27(7)29(20-30)22-36)35(15-17-43-18-16-35)34(40)37-23-28-11-13-31(41-8)21-32(28)42-9/h10-13,20-21,24-26H,15-18,22-23H2,1-9H3,(H,37,40)
InChIKeyITMYUQXJBRNEHM-UHFFFAOYSA-N
MW624.87 g/mol
LogP6.90
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide (PubChem CID 175998047) has the molecular formula C35H49FN2O5Si and a molecular weight of 624.87 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide
PubChem CID175998047
Molecular FormulaC35H49FN2O5Si
Molecular Weight624.87 g/mol
Exact Mass624.34
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(N(C(=O)C#C[Si](C(C)C)(C(C)C)C(C)C)c3ccc(C)c(CF)c3)CCOCC2)c(OC)c1
InChIInChI=1S/C35H49FN2O5Si/c1-24(2)44(25(3)4,26(5)6)19-14-33(39)38(30-12-10-27(7)29(20-30)22-36)35(15-17-43-18-16-35)34(40)37-23-28-11-13-31(41-8)21-32(28)42-9/h10-13,20-21,24-26H,15-18,22-23H2,1-9H3,(H,37,40)
InChIKeyITMYUQXJBRNEHM-UHFFFAOYSA-N
XLogP6.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide
CID 170769078
N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166636363
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]oxane-4-carboxamide
CID 139010634
3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 129244426
1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80590384
4-amino-N-[(2,5-dimethoxyphenyl)methyl]oxane-4-carboxamide
CID 115294665
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 155982740
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63363044
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705250
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111689985
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55595601
1-cyclopropyl-3-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-3-ylmethyl)urea
CID 87039140

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide (CID 175998047) is N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide is COc1ccc(CNC(=O)C2(N(C(=O)C#C[Si](C(C)C)(C(C)C)C(C)C)c3ccc(C)c(CF)c3)CCOCC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide?
The InChIKey is ITMYUQXJBRNEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN2O5Si/c1-24(2)44(25(3)4,26(5)6)19-14-33(39)38(30-12-10-27(7)29(20-30)22-36)35(15-17-43-18-16-35)34(40)37-23-28-11-13-31(41-8)21-32(28)42-9/h10-13,20-21,24-26H,15-18,22-23H2,1-9H3,(H,37,40).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide has a molecular weight of 624.87 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide is sourced from PubChem (CID 175998047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).