ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C27H31F4N5O6 — CID 146062774

IUPACethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)cnc2N2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30FN5O4.C2HF3O2/c1-2-35-25(34)18-7-11-31(12-8-18)24(33)21-15-20(16-28-22(21)30-13-9-27-10-14-30)29-23(32)17-3-5-19(26)6-4-17;3-2(4,5)1(6)7/h3-6,15-16,18,27H,2,7-14H2,1H3,(H,29,32);(H,6,7)
InChIKeyHUMXQKZZAHGKFR-UHFFFAOYSA-N
MW597.57 g/mol
LogP2.93
Rot. Bonds6

About ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146062774) has the molecular formula C27H31F4N5O6 and a molecular weight of 597.57 g/mol. Its IUPAC name is ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146062774
Molecular FormulaC27H31F4N5O6
Molecular Weight597.57 g/mol
Exact Mass597.22
IUPAC Nameethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)cnc2N2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30FN5O4.C2HF3O2/c1-2-35-25(34)18-7-11-31(12-8-18)24(33)21-15-20(16-28-22(21)30-13-9-27-10-14-30)29-23(32)17-3-5-19(26)6-4-17;3-2(4,5)1(6)7/h3-6,15-16,18,27H,2,7-14H2,1H3,(H,29,32);(H,6,7)
InChIKeyHUMXQKZZAHGKFR-UHFFFAOYSA-N
XLogP2.93
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.57
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 1-[5-[(4-methoxybenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 53108497
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146062705
5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024663
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
5-benzamido-N-benzyl-N-ethyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108476
5-[(4-methoxybenzoyl)amino]-N,N-bis(2-methylpropyl)-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108494
N-butyl-N-ethyl-5-[(2-methoxybenzoyl)amino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 163335933
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094208
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 146062774) is ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)cnc2N2CCNCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HUMXQKZZAHGKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4.C2HF3O2/c1-2-35-25(34)18-7-11-31(12-8-18)24(33)21-15-20(16-28-22(21)30-13-9-27-10-14-30)29-23(32)17-3-5-19(26)6-4-17;3-2(4,5)1(6)7/h3-6,15-16,18,27H,2,7-14H2,1H3,(H,29,32);(H,6,7).
What are the key properties of ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 597.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).