acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium

C54H71F2N4O12+ — CID 160508643

IUPACacetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESCC#N.CC1CC=[NH+]CC1.COC(=O)c1ccc(F)c(OC)c1.COC(=O)c1ccc(N2CCC(C)CC2)c(OC)c1.COc1cc(C(=O)O)ccc1F.COc1cc(C(=O)O)ccc1N1CCC(C)CC1
InChIInChI=1S/C15H21NO3.C14H19NO3.C9H9FO3.C8H7FO3.C6H11N.C2H3N/c1-11-6-8-16(9-7-11)13-5-4-12(15(17)19-3)10-14(13)18-2;1-10-5-7-15(8-6-10)12-4-3-11(14(16)17)9-13(12)18-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-12-7-4-5(8(10)11)2-3-6(7)9;1-6-2-4-7-5-3-6;1-2-3/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,5-8H2,1-2H3,(H,16,17);3-5H,1-2H3;2-4H,1H3,(H,10,11);4,6H,2-3,5H2,1H3;1H3/p+1
InChIKeyDUVJVZZRVDKGLK-UHFFFAOYSA-O
MW1006.17 g/mol
LogP8.60
Rot. Bonds10

About acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium

acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 160508643) has the molecular formula C54H71F2N4O12+ and a molecular weight of 1006.17 g/mol. Its IUPAC name is acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Nameacetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID160508643
Molecular FormulaC54H71F2N4O12+
Molecular Weight1006.17 g/mol
Exact Mass1005.50
IUPAC Nameacetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESCC#N.CC1CC=[NH+]CC1.COC(=O)c1ccc(F)c(OC)c1.COC(=O)c1ccc(N2CCC(C)CC2)c(OC)c1.COc1cc(C(=O)O)ccc1F.COc1cc(C(=O)O)ccc1N1CCC(C)CC1
InChIInChI=1S/C15H21NO3.C14H19NO3.C9H9FO3.C8H7FO3.C6H11N.C2H3N/c1-11-6-8-16(9-7-11)13-5-4-12(15(17)19-3)10-14(13)18-2;1-10-5-7-15(8-6-10)12-4-3-11(14(16)17)9-13(12)18-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-12-7-4-5(8(10)11)2-3-6(7)9;1-6-2-4-7-5-3-6;1-2-3/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,5-8H2,1-2H3,(H,16,17);3-5H,1-2H3;2-4H,1H3,(H,10,11);4,6H,2-3,5H2,1H3;1H3/p+1
InChIKeyDUVJVZZRVDKGLK-UHFFFAOYSA-O
XLogP8.60
TPSA208.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.17
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 5303629
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
2-cyano-N-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168521227
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
CID 159864662
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292347
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 168603550

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium (CID 160508643) is acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium is CC#N.CC1CC=[NH+]CC1.COC(=O)c1ccc(F)c(OC)c1.COC(=O)c1ccc(N2CCC(C)CC2)c(OC)c1.COc1cc(C(=O)O)ccc1F.COc1cc(C(=O)O)ccc1N1CCC(C)CC1.
What is the InChIKey of acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is DUVJVZZRVDKGLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3.C14H19NO3.C9H9FO3.C8H7FO3.C6H11N.C2H3N/c1-11-6-8-16(9-7-11)13-5-4-12(15(17)19-3)10-14(13)18-2;1-10-5-7-15(8-6-10)12-4-3-11(14(16)17)9-13(12)18-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-12-7-4-5(8(10)11)2-3-6(7)9;1-6-2-4-7-5-3-6;1-2-3/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,5-8H2,1-2H3,(H,16,17);3-5H,1-2H3;2-4H,1H3,(H,10,11);4,6H,2-3,5H2,1H3;1H3/p+1.
What are the key properties of acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 1006.17 g/mol, XLogP of 8.60, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 160508643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).