2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide

C34H41FN4O3 — CID 135263402

IUPAC2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cc2cc(N3CCN(C(C)=O)CC3)ccc2F)c2ccccc2)c(N2CCCCCC2)c1
InChIInChI=1S/C34H41FN4O3/c1-25(40)37-18-20-38(21-19-37)28-12-15-31(35)27(22-28)23-33(41)36-34(26-10-6-5-7-11-26)30-14-13-29(42-2)24-32(30)39-16-8-3-4-9-17-39/h5-7,10-15,22,24,34H,3-4,8-9,16-21,23H2,1-2H3,(H,36,41)
InChIKeyNHXCIWBEVHNBTQ-UHFFFAOYSA-N
MW572.73 g/mol
LogP5.33
Rot. Bonds8

About 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide

2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide (PubChem CID 135263402) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide
PubChem CID135263402
Molecular FormulaC34H41FN4O3
Molecular Weight572.73 g/mol
Exact Mass572.32
IUPAC Name2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cc2cc(N3CCN(C(C)=O)CC3)ccc2F)c2ccccc2)c(N2CCCCCC2)c1
InChIInChI=1S/C34H41FN4O3/c1-25(40)37-18-20-38(21-19-37)28-12-15-31(35)27(22-28)23-33(41)36-34(26-10-6-5-7-11-26)30-14-13-29(42-2)24-32(30)39-16-8-3-4-9-17-39/h5-7,10-15,22,24,34H,3-4,8-9,16-21,23H2,1-2H3,(H,36,41)
InChIKeyNHXCIWBEVHNBTQ-UHFFFAOYSA-N
XLogP5.33
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 135263084
2-(2-fluorophenyl)-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 53159671
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
4-(2,4-dimethoxyphenyl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109057
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
CID 121438324
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 110452691
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42100928
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide?
The IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide (CID 135263402) is 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide.
What is the SMILES notation for 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide?
The canonical SMILES for 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide is COc1ccc(C(NC(=O)Cc2cc(N3CCN(C(C)=O)CC3)ccc2F)c2ccccc2)c(N2CCCCCC2)c1.
What is the InChIKey of 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide?
The InChIKey is NHXCIWBEVHNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O3/c1-25(40)37-18-20-38(21-19-37)28-12-15-31(35)27(22-28)23-33(41)36-34(26-10-6-5-7-11-26)30-14-13-29(42-2)24-32(30)39-16-8-3-4-9-17-39/h5-7,10-15,22,24,34H,3-4,8-9,16-21,23H2,1-2H3,(H,36,41).
What are the key properties of 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide?
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide has a molecular weight of 572.73 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide is sourced from PubChem (CID 135263402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).