N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide

C46H54F4N8O7 — CID 160679616

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
SMILESCOc1cccc(N(Cc2ccc(C(=O)CN)cc2F)C(=O)N2CCN(C)CC2)c1.COc1cccc(N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C24H27F3N4O4.C22H27FN4O3/c1-29-8-10-30(11-9-29)24(34)31(18-4-3-5-19(13-18)35-2)15-17-7-6-16(12-20(17)25)21(32)14-28-23(33)22(26)27;1-25-8-10-26(11-9-25)22(29)27(18-4-3-5-19(13-18)30-2)15-17-7-6-16(12-20(17)23)21(28)14-24/h3-7,12-13,22H,8-11,14-15H2,1-2H3,(H,28,33);3-7,12-13H,8-11,14-15,24H2,1-2H3
InChIKeyRNYUOACXAYOXBL-UHFFFAOYSA-N
MW906.98 g/mol
LogP5.12
Rot. Bonds14

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide (PubChem CID 160679616) has the molecular formula C46H54F4N8O7 and a molecular weight of 906.98 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
PubChem CID160679616
Molecular FormulaC46H54F4N8O7
Molecular Weight906.98 g/mol
Exact Mass906.41
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
SMILESCOc1cccc(N(Cc2ccc(C(=O)CN)cc2F)C(=O)N2CCN(C)CC2)c1.COc1cccc(N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C24H27F3N4O4.C22H27FN4O3/c1-29-8-10-30(11-9-29)24(34)31(18-4-3-5-19(13-18)35-2)15-17-7-6-16(12-20(17)25)21(32)14-28-23(33)22(26)27;1-25-8-10-26(11-9-25)22(29)27(18-4-3-5-19(13-18)30-2)15-17-7-6-16(12-20(17)23)21(28)14-24/h3-7,12-13,22H,8-11,14-15H2,1-2H3,(H,28,33);3-7,12-13H,8-11,14-15,24H2,1-2H3
InChIKeyRNYUOACXAYOXBL-UHFFFAOYSA-N
XLogP5.12
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.98
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

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CID 166519362
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CID 132274424
5-(1-{[(3-Methoxyphenyl)carbamoyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL)-N-(2-phenylethyl)pentanamide
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N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methoxy-4-[(4-phenylbenzoyl)amino]benzamide
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N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
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N-[(1S)-2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411848
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CID 44411950
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide (CID 160679616) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide is COc1cccc(N(Cc2ccc(C(=O)CN)cc2F)C(=O)N2CCN(C)CC2)c1.COc1cccc(N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide?
The InChIKey is RNYUOACXAYOXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4.C22H27FN4O3/c1-29-8-10-30(11-9-29)24(34)31(18-4-3-5-19(13-18)35-2)15-17-7-6-16(12-20(17)25)21(32)14-28-23(33)22(26)27;1-25-8-10-26(11-9-25)22(29)27(18-4-3-5-19(13-18)30-2)15-17-7-6-16(12-20(17)23)21(28)14-24/h3-7,12-13,22H,8-11,14-15H2,1-2H3,(H,28,33);3-7,12-13H,8-11,14-15,24H2,1-2H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide has a molecular weight of 906.98 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 160679616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).