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

C23H20ClF2N5O3 — CID 146458713

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCOc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C(C)C
InChIInChI=1S/C23H20ClF2N5O3/c1-13(2)31-20-18(15-10-27-12-28-11-15)8-14(9-19(20)30-22(31)33-3)21(32)29-16-4-6-17(7-5-16)34-23(24,25)26/h4-13H,1-3H3,(H,29,32)
InChIKeyGEPFJYUCXBQCNM-UHFFFAOYSA-N
MW487.89 g/mol
LogP5.50
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458713) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458713
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCOc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C(C)C
InChIInChI=1S/C23H20ClF2N5O3/c1-13(2)31-20-18(15-10-27-12-28-11-15)8-14(9-19(20)30-22(31)33-3)21(32)29-16-4-6-17(7-5-16)34-23(24,25)26/h4-13H,1-3H3,(H,29,32)
InChIKeyGEPFJYUCXBQCNM-UHFFFAOYSA-N
XLogP5.50
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458713) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is COc1nc2cc(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-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is GEPFJYUCXBQCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-13(2)31-20-18(15-10-27-12-28-11-15)8-14(9-19(20)30-22(31)33-3)21(32)29-16-4-6-17(7-5-16)34-23(24,25)26/h4-13H,1-3H3,(H,29,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).