N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide

C27H27F2N5O4 — CID 171698549

IUPACN-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc(F)c(N(C)C)c(F)c4)CC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C27H27F2N5O4/c1-16-12-23(30-15-24(16)34(37)38)26(35)31-20-6-4-17(5-7-20)18-8-10-33(11-9-18)27(36)19-13-21(28)25(32(2)3)22(29)14-19/h4-7,12-15,18H,8-11H2,1-3H3,(H,31,35)
InChIKeyTXGGLKRXPYWNBI-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.91
Rot. Bonds6

About N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide

N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide (PubChem CID 171698549) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
PubChem CID171698549
Molecular FormulaC27H27F2N5O4
Molecular Weight523.54 g/mol
Exact Mass523.20
IUPAC NameN-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc(F)c(N(C)C)c(F)c4)CC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C27H27F2N5O4/c1-16-12-23(30-15-24(16)34(37)38)26(35)31-20-6-4-17(5-7-20)18-8-10-33(11-9-18)27(36)19-13-21(28)25(32(2)3)22(29)14-19/h4-7,12-15,18H,8-11H2,1-3H3,(H,31,35)
InChIKeyTXGGLKRXPYWNBI-UHFFFAOYSA-N
XLogP4.91
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171685130
2-(benzimidazol-1-yl)-N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]acetamide
CID 171698591
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
CID 171698938
5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171681316
N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide
CID 171681237
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171683900
2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide
CID 171681760
(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118144097
1-[4-[(5-chloropyridine-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 120528053

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide (CID 171698549) is N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide is Cc1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc(F)c(N(C)C)c(F)c4)CC3)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
The InChIKey is TXGGLKRXPYWNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-16-12-23(30-15-24(16)34(37)38)26(35)31-20-6-4-17(5-7-20)18-8-10-33(11-9-18)27(36)19-13-21(28)25(32(2)3)22(29)14-19/h4-7,12-15,18H,8-11H2,1-3H3,(H,31,35).
What are the key properties of N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 171698549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).