N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid

C52H56N6O4 — CID 160716851

IUPACN-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid
SMILESCc1ccc(CCc2ccccc2)cc1NC(=O)c1ccc(N2CCCCC2)nc1.O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C26H27N3O3.C26H29N3O/c30-25(21-12-14-24(27-18-21)29-15-5-2-6-16-29)28-23-17-20(11-13-22(23)26(31)32)10-9-19-7-3-1-4-8-19;1-20-10-11-22(13-12-21-8-4-2-5-9-21)18-24(20)28-26(30)23-14-15-25(27-19-23)29-16-6-3-7-17-29/h1,3-4,7-8,11-14,17-18H,2,5-6,9-10,15-16H2,(H,28,30)(H,31,32);2,4-5,8-11,14-15,18-19H,3,6-7,12-13,16-17H2,1H3,(H,28,30)
InChIKeyRSOSBPIPAJSLRM-UHFFFAOYSA-N
MW829.06 g/mol
LogP10.23
Rot. Bonds13

About N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid

N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid (PubChem CID 160716851) has the molecular formula C52H56N6O4 and a molecular weight of 829.06 g/mol. Its IUPAC name is N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound NameN-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid
PubChem CID160716851
Molecular FormulaC52H56N6O4
Molecular Weight829.06 g/mol
Exact Mass828.44
IUPAC NameN-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid
SMILESCc1ccc(CCc2ccccc2)cc1NC(=O)c1ccc(N2CCCCC2)nc1.O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1ccc(N2CCCCC2)nc1
InChIInChI=1S/C26H27N3O3.C26H29N3O/c30-25(21-12-14-24(27-18-21)29-15-5-2-6-16-29)28-23-17-20(11-13-22(23)26(31)32)10-9-19-7-3-1-4-8-19;1-20-10-11-22(13-12-21-8-4-2-5-9-21)18-24(20)28-26(30)23-14-15-25(27-19-23)29-16-6-3-7-17-29/h1,3-4,7-8,11-14,17-18H,2,5-6,9-10,15-16H2,(H,28,30)(H,31,32);2,4-5,8-11,14-15,18-19H,3,6-7,12-13,16-17H2,1H3,(H,28,30)
InChIKeyRSOSBPIPAJSLRM-UHFFFAOYSA-N
XLogP10.23
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
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CID 119136838
N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 91442408
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CID 68854212
N-(2-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159582
N-[2-methyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]phenyl]furan-2-carboxamide
CID 30266978
N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 120603494
N-(4-phenylmethoxyphenyl)-6-piperidin-1-ylpyridine-3-carboxamide
CID 109152321
N-(4-phenylmethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109152128
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 112837376
N-(2,3-dimethylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159593

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid?
The IUPAC name of N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid (CID 160716851) is N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid is Cc1ccc(CCc2ccccc2)cc1NC(=O)c1ccc(N2CCCCC2)nc1.O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1ccc(N2CCCCC2)nc1.
What is the InChIKey of N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid?
The InChIKey is RSOSBPIPAJSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C26H29N3O/c30-25(21-12-14-24(27-18-21)29-15-5-2-6-16-29)28-23-17-20(11-13-22(23)26(31)32)10-9-19-7-3-1-4-8-19;1-20-10-11-22(13-12-21-8-4-2-5-9-21)18-24(20)28-26(30)23-14-15-25(27-19-23)29-16-6-3-7-17-29/h1,3-4,7-8,11-14,17-18H,2,5-6,9-10,15-16H2,(H,28,30)(H,31,32);2,4-5,8-11,14-15,18-19H,3,6-7,12-13,16-17H2,1H3,(H,28,30).
What are the key properties of N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid?
N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid has a molecular weight of 829.06 g/mol, XLogP of 10.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 160716851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).