N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C37H39ClFN5O — CID 67589469

IUPACN-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCC(c1cccc(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1
InChIInChI=1S/C37H39ClFN5O/c1-3-32(27-11-7-13-29(38)24-27)35(43(2)36(45)26-9-5-4-6-10-26)44-21-19-31(20-22-44)40-37-41-33-14-8-12-28(34(33)42-37)23-25-15-17-30(39)18-16-25/h4-18,24,31-32,35H,3,19-23H2,1-2H3,(H2,40,41,42)
InChIKeyOSMFSQSNNPTBBD-UHFFFAOYSA-N
MW624.20 g/mol
LogP8.11
Rot. Bonds10

About N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67589469) has the molecular formula C37H39ClFN5O and a molecular weight of 624.20 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID67589469
Molecular FormulaC37H39ClFN5O
Molecular Weight624.20 g/mol
Exact Mass623.28
IUPAC NameN-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCC(c1cccc(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1
InChIInChI=1S/C37H39ClFN5O/c1-3-32(27-11-7-13-29(38)24-27)35(43(2)36(45)26-9-5-4-6-10-26)44-21-19-31(20-22-44)40-37-41-33-14-8-12-28(34(33)42-37)23-25-15-17-30(39)18-16-25/h4-18,24,31-32,35H,3,19-23H2,1-2H3,(H2,40,41,42)
InChIKeyOSMFSQSNNPTBBD-UHFFFAOYSA-N
XLogP8.11
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.20
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67589469) is N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCC(c1cccc(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is OSMFSQSNNPTBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN5O/c1-3-32(27-11-7-13-29(38)24-27)35(43(2)36(45)26-9-5-4-6-10-26)44-21-19-31(20-22-44)40-37-41-33-14-8-12-28(34(33)42-37)23-25-15-17-30(39)18-16-25/h4-18,24,31-32,35H,3,19-23H2,1-2H3,(H2,40,41,42).
What are the key properties of N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 624.20 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).