N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide

C37H38FN5O4 — CID 12891746

IUPACN-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide
SMILESCOc1ccc(C(=O)N(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H38FN5O4/c1-46-31-15-9-27(10-16-31)35(44)42(36(45)28-11-17-32(47-2)18-12-28)24-23-41-21-19-30(20-22-41)39-37-40-33-5-3-4-6-34(33)43(37)25-26-7-13-29(38)14-8-26/h3-18,30H,19-25H2,1-2H3,(H,39,40)
InChIKeyBPFQOJVEVKXGPR-UHFFFAOYSA-N
MW635.74 g/mol
LogP6.10
Rot. Bonds11

About N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide

N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide (PubChem CID 12891746) has the molecular formula C37H38FN5O4 and a molecular weight of 635.74 g/mol. Its IUPAC name is N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide
PubChem CID12891746
Molecular FormulaC37H38FN5O4
Molecular Weight635.74 g/mol
Exact Mass635.29
IUPAC NameN-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide
SMILESCOc1ccc(C(=O)N(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H38FN5O4/c1-46-31-15-9-27(10-16-31)35(44)42(36(45)28-11-17-32(47-2)18-12-28)24-23-41-21-19-30(20-22-41)39-37-40-33-5-3-4-6-34(33)43(37)25-26-7-13-29(38)14-8-26/h3-18,30H,19-25H2,1-2H3,(H,39,40)
InChIKeyBPFQOJVEVKXGPR-UHFFFAOYSA-N
XLogP6.10
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?
The IUPAC name of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide (CID 12891746) is N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide.
What is the SMILES notation for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?
The canonical SMILES for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide is COc1ccc(C(=O)N(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?
The InChIKey is BPFQOJVEVKXGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O4/c1-46-31-15-9-27(10-16-31)35(44)42(36(45)28-11-17-32(47-2)18-12-28)24-23-41-21-19-30(20-22-41)39-37-40-33-5-3-4-6-34(33)43(37)25-26-7-13-29(38)14-8-26/h3-18,30H,19-25H2,1-2H3,(H,39,40).
What are the key properties of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide?
N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-4-methoxy-N-(4-methoxybenzoyl)benzamide has a molecular weight of 635.74 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-methoxy-N-(4-methoxybenzoyl)benzamide is sourced from PubChem (CID 12891746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).