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

C23H16ClF4N5O2 — CID 146458580

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc(C(F)F)n2C1CC1
InChIInChI=1S/C23H16ClF4N5O2/c24-23(27,28)35-16-5-1-14(2-6-16)31-22(34)12-7-17(13-9-29-11-30-10-13)19-18(8-12)32-21(20(25)26)33(19)15-3-4-15/h1-2,5-11,15,20H,3-4H2,(H,31,34)
InChIKeyIEIIUWGPESOFOG-UHFFFAOYSA-N
MW505.86 g/mol
LogP6.19
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458580) has the molecular formula C23H16ClF4N5O2 and a molecular weight of 505.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458580
Molecular FormulaC23H16ClF4N5O2
Molecular Weight505.86 g/mol
Exact Mass505.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc(C(F)F)n2C1CC1
InChIInChI=1S/C23H16ClF4N5O2/c24-23(27,28)35-16-5-1-14(2-6-16)31-22(34)12-7-17(13-9-29-11-30-10-13)19-18(8-12)32-21(20(25)26)33(19)15-3-4-15/h1-2,5-11,15,20H,3-4H2,(H,31,34)
InChIKeyIEIIUWGPESOFOG-UHFFFAOYSA-N
XLogP6.19
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.86
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458580) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc(C(F)F)n2C1CC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is IEIIUWGPESOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O2/c24-23(27,28)35-16-5-1-14(2-6-16)31-22(34)12-7-17(13-9-29-11-30-10-13)19-18(8-12)32-21(20(25)26)33(19)15-3-4-15/h1-2,5-11,15,20H,3-4H2,(H,31,34).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 505.86 g/mol, XLogP of 6.19, 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]-1-cyclopropyl-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).