N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H20ClF2N5O2 — CID 146507831

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C(C)C
InChIInChI=1S/C23H20ClF2N5O2/c1-13(2)31-14(3)29-20-9-15(8-19(21(20)31)16-10-27-12-28-11-16)22(32)30-17-4-6-18(7-5-17)33-23(24,25)26/h4-13H,1-3H3,(H,30,32)
InChIKeyHYBJFDGUGJGKSQ-UHFFFAOYSA-N
MW471.90 g/mol
LogP5.80
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507831) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507831
Molecular FormulaC23H20ClF2N5O2
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C(C)C
InChIInChI=1S/C23H20ClF2N5O2/c1-13(2)31-14(3)29-20-9-15(8-19(21(20)31)16-10-27-12-28-11-16)22(32)30-17-4-6-18(7-5-17)33-23(24,25)26/h4-13H,1-3H3,(H,30,32)
InChIKeyHYBJFDGUGJGKSQ-UHFFFAOYSA-N
XLogP5.80
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide 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-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507831) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C(C)C.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is HYBJFDGUGJGKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c1-13(2)31-14(3)29-20-9-15(8-19(21(20)31)16-10-27-12-28-11-16)22(32)30-17-4-6-18(7-5-17)33-23(24,25)26/h4-13H,1-3H3,(H,30,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 471.90 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).