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

C23H18ClF4N5O2 — CID 146507844

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H18ClF4N5O2/c1-12(2)33-19-17(14-9-29-11-30-10-14)7-13(8-18(19)32-21(33)20(25)26)22(34)31-15-3-5-16(6-4-15)35-23(24,27)28/h3-12,20H,1-2H3,(H,31,34)
InChIKeyGIFKTWWSTQONCU-UHFFFAOYSA-N
MW507.88 g/mol
LogP6.43
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507844) has the molecular formula C23H18ClF4N5O2 and a molecular weight of 507.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507844
Molecular FormulaC23H18ClF4N5O2
Molecular Weight507.88 g/mol
Exact Mass507.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H18ClF4N5O2/c1-12(2)33-19-17(14-9-29-11-30-10-14)7-13(8-18(19)32-21(33)20(25)26)22(34)31-15-3-5-16(6-4-15)35-23(24,27)28/h3-12,20H,1-2H3,(H,31,34)
InChIKeyGIFKTWWSTQONCU-UHFFFAOYSA-N
XLogP6.43
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.88
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507844) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is CC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is GIFKTWWSTQONCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5O2/c1-12(2)33-19-17(14-9-29-11-30-10-14)7-13(8-18(19)32-21(33)20(25)26)22(34)31-15-3-5-16(6-4-15)35-23(24,27)28/h3-12,20H,1-2H3,(H,31,34).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 507.88 g/mol, XLogP of 6.43, 7 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-(difluoromethyl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).