N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide

C30H31FN2O5 — CID 166438124

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
SMILESCOc1cc(N(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C30H31FN2O5/c1-30(2,3)32-29(35)27(21-13-15-22(31)16-14-21)33(26(34)17-12-20-10-8-7-9-11-20)23-18-24(36-4)28(38-6)25(19-23)37-5/h7-11,13-16,18-19,27H,1-6H3,(H,32,35)
InChIKeyQTRWETZIKBKASJ-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.89
Rot. Bonds7

About N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide (PubChem CID 166438124) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
PubChem CID166438124
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
SMILESCOc1cc(N(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C30H31FN2O5/c1-30(2,3)32-29(35)27(21-13-15-22(31)16-14-21)33(26(34)17-12-20-10-8-7-9-11-20)23-18-24(36-4)28(38-6)25(19-23)37-5/h7-11,13-16,18-19,27H,1-6H3,(H,32,35)
InChIKeyQTRWETZIKBKASJ-UHFFFAOYSA-N
XLogP4.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
CID 166437103
3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
CID 166437154
N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
CID 166437156
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410818
N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25457808
N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 102432913
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3219149
N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 650692
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
CID 3185125
N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410805
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196298

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide (CID 166438124) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide is COc1cc(N(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
The InChIKey is QTRWETZIKBKASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-30(2,3)32-29(35)27(21-13-15-22(31)16-14-21)33(26(34)17-12-20-10-8-7-9-11-20)23-18-24(36-4)28(38-6)25(19-23)37-5/h7-11,13-16,18-19,27H,1-6H3,(H,32,35).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide has a molecular weight of 518.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 166438124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).