bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide

C33H42FN5O9 — CID 70260202

IUPACbis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(CCCN(c2ccc(F)cc2)c2ccccn2)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H34FN5O.2C4H4O4/c26-21-10-12-23(13-11-21)31(24-9-4-5-14-27-24)16-6-15-29-17-19-30(20-18-29)25(32)28-22-7-2-1-3-8-22;2*5-3(6)1-2-4(7)8/h4-5,9-14,22H,1-3,6-8,15-20H2,(H,28,32);2*1-2H,(H,5,6)(H,7,8)
InChIKeyLQBMDJRKNILPPB-UHFFFAOYSA-N
MW671.72 g/mol
LogP3.83
Rot. Bonds11

About bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide

bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide (PubChem CID 70260202) has the molecular formula C33H42FN5O9 and a molecular weight of 671.72 g/mol. Its IUPAC name is bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Namebis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide
PubChem CID70260202
Molecular FormulaC33H42FN5O9
Molecular Weight671.72 g/mol
Exact Mass671.30
IUPAC Namebis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(CCCN(c2ccc(F)cc2)c2ccccn2)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H34FN5O.2C4H4O4/c26-21-10-12-23(13-11-21)31(24-9-4-5-14-27-24)16-6-15-29-17-19-30(20-18-29)25(32)28-22-7-2-1-3-8-22;2*5-3(6)1-2-4(7)8/h4-5,9-14,22H,1-3,6-8,15-20H2,(H,28,32);2*1-2H,(H,5,6)(H,7,8)
InChIKeyLQBMDJRKNILPPB-UHFFFAOYSA-N
XLogP3.83
TPSA200.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.72
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106139
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 23371543
N-cycloheptyl-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107381
3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61194091
N-cyclohexyl-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110412461
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409
4-(4-aminobutyl)-N-cyclohexyl-1,4-diazepane-1-carboxamide
CID 43252425
N-cyclopentyl-4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811571
N-cyclohexyl-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 55568581
N-cyclohexyl-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 3223565
4-[2-(cyclohexen-1-yl)ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 113073163

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide?
The IUPAC name of bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide (CID 70260202) is bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide.
What is the SMILES notation for bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide?
The canonical SMILES for bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide is O=C(NC1CCCCC1)N1CCN(CCCN(c2ccc(F)cc2)c2ccccn2)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide?
The InChIKey is LQBMDJRKNILPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O.2C4H4O4/c26-21-10-12-23(13-11-21)31(24-9-4-5-14-27-24)16-6-15-29-17-19-30(20-18-29)25(32)28-22-7-2-1-3-8-22;2*5-3(6)1-2-4(7)8/h4-5,9-14,22H,1-3,6-8,15-20H2,(H,28,32);2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide?
bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide has a molecular weight of 671.72 g/mol, XLogP of 3.83, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);N-cyclohexyl-4-[3-(4-fluoro-N-pyridin-2-ylanilino)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 70260202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).