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

C23H18ClF4N5O3 — CID 146458746

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC(CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H18ClF4N5O3/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28/h2-9,11-12,20,34H,10H2,1H3,(H,31,35)
InChIKeyMTFOIMMCUOJPHL-UHFFFAOYSA-N
MW523.87 g/mol
LogP5.40
Rot. Bonds8

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458746) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458746
Molecular FormulaC23H18ClF4N5O3
Molecular Weight523.87 g/mol
Exact Mass523.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC(CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H18ClF4N5O3/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28/h2-9,11-12,20,34H,10H2,1H3,(H,31,35)
InChIKeyMTFOIMMCUOJPHL-UHFFFAOYSA-N
XLogP5.40
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 55.40
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-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458746) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is CC(CO)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-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is MTFOIMMCUOJPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28/h2-9,11-12,20,34H,10H2,1H3,(H,31,35).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 523.87 g/mol, XLogP of 5.40, 8 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-(difluoromethyl)-1-(1-hydroxypropan-2-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).