2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide

C26H24FN5O3 — CID 3202421

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIInChI=1S/C26H24FN5O3/c1-35-21-14-6-17(7-15-21)25(26(34)28-19-10-8-18(27)9-11-19)32(20-12-13-20)24(33)16-31-23-5-3-2-4-22(23)29-30-31/h2-11,14-15,20,25H,12-13,16H2,1H3,(H,28,34)
InChIKeyHSISSFYALWPHKP-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.95
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 3202421) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
PubChem CID3202421
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIInChI=1S/C26H24FN5O3/c1-35-21-14-6-17(7-15-21)25(26(34)28-19-10-8-18(27)9-11-19)32(20-12-13-20)24(33)16-31-23-5-3-2-4-22(23)29-30-31/h2-11,14-15,20,25H,12-13,16H2,1H3,(H,28,34)
InChIKeyHSISSFYALWPHKP-UHFFFAOYSA-N
XLogP3.95
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Asn04885796
CID 3191600
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(2-furanylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 650168
2-[(2-Benzotriazol-1-yl-acetyl)-furan-2-ylmethyl-amino]-N-cyclohexyl-2-(4-fluoro-phenyl)-acetamide
CID 651373
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181848
2-[(4-Acetylamino-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(4-methoxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191469
2-[(2-Benzotriazol-1-yl-acetyl)-(4-methoxy-benzyl)-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 3198730
2-[(2-Benzotriazol-1-yl-acetyl)-cyclopropyl-amino]-N-(4-fluoro-phenyl)-2-(3-methoxy-phenyl)-acetamide
CID 3202425
4-Methoxy-benzoic acid N'-{2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-acetyl}-hydrazide
CID 3229066
4-Methoxy-benzoic acid N'-{2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetyl}-hydrazide
CID 3229068
(2S)-2-[[2-[4-(3-aminophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 141758691
Cmdc.202100576, 19c
CID 156907377

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide (CID 3202421) is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is HSISSFYALWPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-35-21-14-6-17(7-15-21)25(26(34)28-19-10-8-18(27)9-11-19)32(20-12-13-20)24(33)16-31-23-5-3-2-4-22(23)29-30-31/h2-11,14-15,20,25H,12-13,16H2,1H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 473.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3202421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).