N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide

C28H29FN4O5 — CID 171685130

IUPACN-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC(c3ccc(NC(=O)c4cc(C)c([N+](=O)[O-])cn4)cc3)CC2)c(F)c1
InChIInChI=1S/C28H29FN4O5/c1-18-15-25(30-17-26(18)33(36)37)28(35)31-22-7-3-19(4-8-22)20-11-13-32(14-12-20)27(34)10-6-21-5-9-23(38-2)16-24(21)29/h3-5,7-9,15-17,20H,6,10-14H2,1-2H3,(H,31,35)
InChIKeyNDNGAWVASCHJEZ-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.04
Rot. Bonds8

About N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide

N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide (PubChem CID 171685130) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
PubChem CID171685130
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC NameN-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC(c3ccc(NC(=O)c4cc(C)c([N+](=O)[O-])cn4)cc3)CC2)c(F)c1
InChIInChI=1S/C28H29FN4O5/c1-18-15-25(30-17-26(18)33(36)37)28(35)31-22-7-3-19(4-8-22)20-11-13-32(14-12-20)27(34)10-6-21-5-9-23(38-2)16-24(21)29/h3-5,7-9,15-17,20H,6,10-14H2,1-2H3,(H,31,35)
InChIKeyNDNGAWVASCHJEZ-UHFFFAOYSA-N
XLogP5.04
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.04
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-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171698549
N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide
CID 171685253
3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
CID 133376904
N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
CID 171684799
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
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58577234
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
3-methoxy-N-[4-[1-[3-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]piperidin-4-yl]phenyl]thiophene-2-carboxamide
CID 171684363
N-[4-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 171683216
N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 171681827

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide (CID 171685130) is N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide is COc1ccc(CCC(=O)N2CCC(c3ccc(NC(=O)c4cc(C)c([N+](=O)[O-])cn4)cc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
The InChIKey is NDNGAWVASCHJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-18-15-25(30-17-26(18)33(36)37)28(35)31-22-7-3-19(4-8-22)20-11-13-32(14-12-20)27(34)10-6-21-5-9-23(38-2)16-24(21)29/h3-5,7-9,15-17,20H,6,10-14H2,1-2H3,(H,31,35).
What are the key properties of N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide?
N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 171685130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).