4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane

C89H97FN10O10 — CID 160676217

IUPAC4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane
SMILESCC(=O)c1ccc(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1.CC(=O)c1ccc(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1.CC(=O)c1ccc(C(=O)O)cc1.CCOc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)CC2)cc1.[2H]CF
InChIInChI=1S/C35H40N4O3.2C22H23N3O2.C9H8O3.CH3F/c1-2-42-33-13-7-26(8-14-33)23-27-15-21-39(22-16-27)35(41)31-11-9-30(10-12-31)34(40)37-32-17-19-38(20-18-32)25-29-5-3-28(24-36)4-6-29;2*1-16(26)19-6-8-20(9-7-19)22(27)24-21-10-12-25(13-11-21)15-18-4-2-17(14-23)3-5-18;1-6(10)7-2-4-8(5-3-7)9(11)12;1-2/h3-14,27,32H,2,15-23,25H2,1H3,(H,37,40);2*2-9,21H,10-13,15H2,1H3,(H,24,27);2-5H,1H3,(H,11,12);1H3/i;;;;1D
InChIKeyRNOISCHRLLTNBR-KBJZJHATSA-N
MW1486.82 g/mol
LogP13.93
Rot. Bonds21

About 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane

4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane (PubChem CID 160676217) has the molecular formula C89H97FN10O10 and a molecular weight of 1486.82 g/mol. Its IUPAC name is 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane.

Molecular Properties

Compound Name4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane
PubChem CID160676217
Molecular FormulaC89H97FN10O10
Molecular Weight1486.82 g/mol
Exact Mass1485.74
IUPAC Name4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane
SMILESCC(=O)c1ccc(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1.CC(=O)c1ccc(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1.CC(=O)c1ccc(C(=O)O)cc1.CCOc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)CC2)cc1.[2H]CF
InChIInChI=1S/C35H40N4O3.2C22H23N3O2.C9H8O3.CH3F/c1-2-42-33-13-7-26(8-14-33)23-27-15-21-39(22-16-27)35(41)31-11-9-30(10-12-31)34(40)37-32-17-19-38(20-18-32)25-29-5-3-28(24-36)4-6-29;2*1-16(26)19-6-8-20(9-7-19)22(27)24-21-10-12-25(13-11-21)15-18-4-2-17(14-23)3-5-18;1-6(10)7-2-4-8(5-3-7)9(11)12;1-2/h3-14,27,32H,2,15-23,25H2,1H3,(H,37,40);2*2-9,21H,10-13,15H2,1H3,(H,24,27);2-5H,1H3,(H,11,12);1H3/i;;;;1D
InChIKeyRNOISCHRLLTNBR-KBJZJHATSA-N
XLogP13.93
TPSA286.44 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.82
LogP ≤ 513.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane with MolForge

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Related Compounds

4-ethoxy-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55959674
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide
CID 141254518
4-ethoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108551846
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710397
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710469
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2-phenylpropan-2-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 66710761
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane?
The IUPAC name of 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane (CID 160676217) is 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane.
What is the SMILES notation for 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane?
The canonical SMILES for 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane is CC(=O)c1ccc(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1.CC(=O)c1ccc(C(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1.CC(=O)c1ccc(C(=O)O)cc1.CCOc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)CC2)cc1.[2H]CF.
What is the InChIKey of 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane?
The InChIKey is RNOISCHRLLTNBR-KBJZJHATSA-N. The full InChI is InChI=1S/C35H40N4O3.2C22H23N3O2.C9H8O3.CH3F/c1-2-42-33-13-7-26(8-14-33)23-27-15-21-39(22-16-27)35(41)31-11-9-30(10-12-31)34(40)37-32-17-19-38(20-18-32)25-29-5-3-28(24-36)4-6-29;2*1-16(26)19-6-8-20(9-7-19)22(27)24-21-10-12-25(13-11-21)15-18-4-2-17(14-23)3-5-18;1-6(10)7-2-4-8(5-3-7)9(11)12;1-2/h3-14,27,32H,2,15-23,25H2,1H3,(H,37,40);2*2-9,21H,10-13,15H2,1H3,(H,24,27);2-5H,1H3,(H,11,12);1H3/i;;;;1D.
What are the key properties of 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane?
4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane has a molecular weight of 1486.82 g/mol, XLogP of 13.93, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane is sourced from PubChem (CID 160676217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).