N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C45H52F7N9O5 — CID 160686498

IUPACN-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.CN(C)CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3F)CC2)nc1
InChIInChI=1S/C23H27F3N4O3.C22H25F4N5O2/c1-2-33-15-3-10-27-21(31)18-6-9-20(28-16-18)29-11-13-30(14-12-29)22(32)17-4-7-19(8-5-17)23(24,25)26;1-29(2)7-3-6-27-21(32)14-4-5-17(28-13-14)30-8-10-31(11-9-30)22(33)15-12-16(23)19(25)20(26)18(15)24/h4-9,16H,2-3,10-15H2,1H3,(H,27,31);4-5,12-13H,3,6-11H2,1-2H3,(H,27,32)
InChIKeyROVHFEIHZGERCJ-UHFFFAOYSA-N
MW931.95 g/mol
LogP5.50
Rot. Bonds15

About N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 160686498) has the molecular formula C45H52F7N9O5 and a molecular weight of 931.95 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID160686498
Molecular FormulaC45H52F7N9O5
Molecular Weight931.95 g/mol
Exact Mass931.40
IUPAC NameN-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.CN(C)CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3F)CC2)nc1
InChIInChI=1S/C23H27F3N4O3.C22H25F4N5O2/c1-2-33-15-3-10-27-21(31)18-6-9-20(28-16-18)29-11-13-30(14-12-29)22(32)17-4-7-19(8-5-17)23(24,25)26;1-29(2)7-3-6-27-21(32)14-4-5-17(28-13-14)30-8-10-31(11-9-30)22(33)15-12-16(23)19(25)20(26)18(15)24/h4-9,16H,2-3,10-15H2,1H3,(H,27,31);4-5,12-13H,3,6-11H2,1-2H3,(H,27,32)
InChIKeyROVHFEIHZGERCJ-UHFFFAOYSA-N
XLogP5.50
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.95
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 24989358
N-phenethyl-6-(4-(2-(trifluoromethyl)benzoyl)piperazin-1-yl)nicotinamide
CID 24989744
N-[(S)-(butyl-methyl-carbamoyl)-phenyl-methyl]-6-[(4''-trifluoromethyl-biphenyl-2-carbonyl)-amino]-nicotinamide
CID 44411978
N-[(1S)-2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 44411594
N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 44411734
N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 44411735
N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 44411765
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 73349156
{4-[2-Ethyl-3-(6-methylamino-pyridin-3-ylethynyl)-pyridin-4-yl]-2-fluoro-phenyl}-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-methanone
CID 49801087
[4-[6-Ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 53354251
[4-[6-Ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 53354569
(6-(4-(4-Cyanobenzylcarbamoyl) phenylamino)pyridin-3-yl)(4-(4-fluorobenzyl)piperazin-1-yl)methanone
CID 56654438

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 160686498) is N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is CCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.CN(C)CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3F)CC2)nc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is ROVHFEIHZGERCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C22H25F4N5O2/c1-2-33-15-3-10-27-21(31)18-6-9-20(28-16-18)29-11-13-30(14-12-29)22(32)17-4-7-19(8-5-17)23(24,25)26;1-29(2)7-3-6-27-21(32)14-4-5-17(28-13-14)30-8-10-31(11-9-30)22(33)15-12-16(23)19(25)20(26)18(15)24/h4-9,16H,2-3,10-15H2,1H3,(H,27,31);4-5,12-13H,3,6-11H2,1-2H3,(H,27,32).
What are the key properties of N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 931.95 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-6-[4-(2,3,4,5-tetrafluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide;N-(3-ethoxypropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160686498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).