2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide

C33H38FN5O5 — CID 3191883

IUPAC2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)C(C)n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C33H38FN5O5/c1-21(39-27-13-9-8-12-26(27)36-37-39)33(41)38(20-22-14-16-24(34)17-15-22)30(32(40)35-25-10-6-5-7-11-25)23-18-28(42-2)31(44-4)29(19-23)43-3/h8-9,12-19,21,25,30H,5-7,10-11,20H2,1-4H3,(H,35,40)
InChIKeyNHNFMIJIFGKDPW-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.38
Rot. Bonds11

About 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide

2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 3191883) has the molecular formula C33H38FN5O5 and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID3191883
Molecular FormulaC33H38FN5O5
Molecular Weight603.70 g/mol
Exact Mass603.29
IUPAC Name2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)C(C)n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C33H38FN5O5/c1-21(39-27-13-9-8-12-26(27)36-37-39)33(41)38(20-22-14-16-24(34)17-15-22)30(32(40)35-25-10-6-5-7-11-25)23-18-28(42-2)31(44-4)29(19-23)43-3/h8-9,12-19,21,25,30H,5-7,10-11,20H2,1-4H3,(H,35,40)
InChIKeyNHNFMIJIFGKDPW-UHFFFAOYSA-N
XLogP5.38
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099038
2-(benzotriazol-1-yl)-N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 3191871
(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099040
(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099041
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 3191884
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099018
2-[acetyl(benzyl)amino]-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3216570
(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 124765532
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 100869485
(2R)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 99655637
(2S)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
CID 25409234
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
CID 25409232

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 3191883) is 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide is COc1cc(C(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)C(C)n2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is NHNFMIJIFGKDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O5/c1-21(39-27-13-9-8-12-26(27)36-37-39)33(41)38(20-22-14-16-24(34)17-15-22)30(32(40)35-25-10-6-5-7-11-25)23-18-28(42-2)31(44-4)29(19-23)43-3/h8-9,12-19,21,25,30H,5-7,10-11,20H2,1-4H3,(H,35,40).
What are the key properties of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide?
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 603.70 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 3191883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).