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

C21H16ClF2N5O3 — CID 146507833

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C21H16ClF2N5O3/c1-29-18(10-30)28-17-7-12(6-16(19(17)29)13-8-25-11-26-9-13)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11,30H,10H2,1H3,(H,27,31)
InChIKeyHCFKYXQMFYVRMI-UHFFFAOYSA-N
MW459.84 g/mol
LogP3.94
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507833) has the molecular formula C21H16ClF2N5O3 and a molecular weight of 459.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507833
Molecular FormulaC21H16ClF2N5O3
Molecular Weight459.84 g/mol
Exact Mass459.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C21H16ClF2N5O3/c1-29-18(10-30)28-17-7-12(6-16(19(17)29)13-8-25-11-26-9-13)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11,30H,10H2,1H3,(H,27,31)
InChIKeyHCFKYXQMFYVRMI-UHFFFAOYSA-N
XLogP3.94
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507833) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is HCFKYXQMFYVRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3/c1-29-18(10-30)28-17-7-12(6-16(19(17)29)13-8-25-11-26-9-13)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11,30H,10H2,1H3,(H,27,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 459.84 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).