N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide

C25H19ClN4O2 — CID 137463962

IUPACN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(O)C3)cc2)c1
InChIInChI=1S/C25H19ClN4O2/c26-18-6-9-21-22(11-18)30-24(29-21)25(12-20(31)13-25)17-4-7-19(8-5-17)28-23(32)16-3-1-2-15(10-16)14-27/h1-11,20,31H,12-13H2,(H,28,32)(H,29,30)
InChIKeyRMMKEFKBDZQCBX-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.78
Rot. Bonds4

About N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide

N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide (PubChem CID 137463962) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide
PubChem CID137463962
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC NameN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(O)C3)cc2)c1
InChIInChI=1S/C25H19ClN4O2/c26-18-6-9-21-22(11-18)30-24(29-21)25(12-20(31)13-25)17-4-7-19(8-5-17)28-23(32)16-3-1-2-15(10-16)14-27/h1-11,20,31H,12-13H2,(H,28,32)(H,29,30)
InChIKeyRMMKEFKBDZQCBX-UHFFFAOYSA-N
XLogP4.78
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide?
The IUPAC name of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide (CID 137463962) is N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide.
What is the SMILES notation for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide?
The canonical SMILES for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(O)C3)cc2)c1.
What is the InChIKey of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide?
The InChIKey is RMMKEFKBDZQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c26-18-6-9-21-22(11-18)30-24(29-21)25(12-20(31)13-25)17-4-7-19(8-5-17)28-23(32)16-3-1-2-15(10-16)14-27/h1-11,20,31H,12-13H2,(H,28,32)(H,29,30).
What are the key properties of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide?
N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide has a molecular weight of 442.91 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-hydroxycyclobutyl]phenyl]-3-cyanobenzamide is sourced from PubChem (CID 137463962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).