N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide

C31H36FN7O — CID 70511657

IUPACN-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide
SMILESC=CCCCC(=O)N(CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ncccn1
InChIInChI=1S/C31H36FN7O/c1-2-3-4-10-29(40)38(30-33-17-7-18-34-30)22-21-37-19-15-26(16-20-37)35-31-36-27-8-5-6-9-28(27)39(31)23-24-11-13-25(32)14-12-24/h2,5-9,11-14,17-18,26H,1,3-4,10,15-16,19-23H2,(H,35,36)
InChIKeyBAIBBDIJKPMNNH-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.28
Rot. Bonds12

About N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide

N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide (PubChem CID 70511657) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide.

Molecular Properties

Compound NameN-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide
PubChem CID70511657
Molecular FormulaC31H36FN7O
Molecular Weight541.68 g/mol
Exact Mass541.30
IUPAC NameN-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide
SMILESC=CCCCC(=O)N(CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ncccn1
InChIInChI=1S/C31H36FN7O/c1-2-3-4-10-29(40)38(30-33-17-7-18-34-30)22-21-37-19-15-26(16-20-37)35-31-36-27-8-5-6-9-28(27)39(31)23-24-11-13-25(32)14-12-24/h2,5-9,11-14,17-18,26H,1,3-4,10,15-16,19-23H2,(H,35,36)
InChIKeyBAIBBDIJKPMNNH-UHFFFAOYSA-N
XLogP5.28
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-prop-2-enoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260504
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid
CID 67908825
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
(E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate
CID 161121787
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 12891588
1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
CID 88609606

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide?
The IUPAC name of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide (CID 70511657) is N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide.
What is the SMILES notation for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide?
The canonical SMILES for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide is C=CCCCC(=O)N(CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ncccn1.
What is the InChIKey of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide?
The InChIKey is BAIBBDIJKPMNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-2-3-4-10-29(40)38(30-33-17-7-18-34-30)22-21-37-19-15-26(16-20-37)35-31-36-27-8-5-6-9-28(27)39(31)23-24-11-13-25(32)14-12-24/h2,5-9,11-14,17-18,26H,1,3-4,10,15-16,19-23H2,(H,35,36).
What are the key properties of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide?
N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide has a molecular weight of 541.68 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-N-pyrimidin-2-ylhex-5-enamide is sourced from PubChem (CID 70511657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).