N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide

C19H12ClF2N5O2 — CID 146507823

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2nc[nH]c2c1
InChIInChI=1S/C19H12ClF2N5O2/c20-19(21,22)29-14-3-1-13(2-4-14)27-18(28)11-5-15(12-7-23-9-24-8-12)17-16(6-11)25-10-26-17/h1-10H,(H,25,26)(H,27,28)
InChIKeyRYFDOQYQYVGHPN-UHFFFAOYSA-N
MW415.79 g/mol
LogP4.44
Rot. Bonds5

About N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide (PubChem CID 146507823) has the molecular formula C19H12ClF2N5O2 and a molecular weight of 415.79 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide
PubChem CID146507823
Molecular FormulaC19H12ClF2N5O2
Molecular Weight415.79 g/mol
Exact Mass415.06
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2nc[nH]c2c1
InChIInChI=1S/C19H12ClF2N5O2/c20-19(21,22)29-14-3-1-13(2-4-14)27-18(28)11-5-15(12-7-23-9-24-8-12)17-16(6-11)25-10-26-17/h1-10H,(H,25,26)(H,27,28)
InChIKeyRYFDOQYQYVGHPN-UHFFFAOYSA-N
XLogP4.44
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide (CID 146507823) is N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2nc[nH]c2c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is RYFDOQYQYVGHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N5O2/c20-19(21,22)29-14-3-1-13(2-4-14)27-18(28)11-5-15(12-7-23-9-24-8-12)17-16(6-11)25-10-26-17/h1-10H,(H,25,26)(H,27,28).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 415.79 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-7-pyrimidin-5-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 146507823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).