N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide

C22H17ClF4N4O2S — CID 146508273

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cscn3)c21
InChIInChI=1S/C22H17ClF4N4O2S/c1-11(2)31-18-15(17-9-34-10-28-17)7-12(8-16(18)30-20(31)19(24)25)21(32)29-13-3-5-14(6-4-13)33-22(23,26)27/h3-11,19H,1-2H3,(H,29,32)
InChIKeyLTFVBNVRGUPWJI-UHFFFAOYSA-N
MW512.92 g/mol
LogP7.10
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 146508273) has the molecular formula C22H17ClF4N4O2S and a molecular weight of 512.92 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide
PubChem CID146508273
Molecular FormulaC22H17ClF4N4O2S
Molecular Weight512.92 g/mol
Exact Mass512.07
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cscn3)c21
InChIInChI=1S/C22H17ClF4N4O2S/c1-11(2)31-18-15(17-9-34-10-28-17)7-12(8-16(18)30-20(31)19(24)25)21(32)29-13-3-5-14(6-4-13)33-22(23,26)27/h3-11,19H,1-2H3,(H,29,32)
InChIKeyLTFVBNVRGUPWJI-UHFFFAOYSA-N
XLogP7.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 57.10
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]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide (CID 146508273) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide is CC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cscn3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
The InChIKey is LTFVBNVRGUPWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O2S/c1-11(2)31-18-15(17-9-34-10-28-17)7-12(8-16(18)30-20(31)19(24)25)21(32)29-13-3-5-14(6-4-13)33-22(23,26)27/h3-11,19H,1-2H3,(H,29,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide has a molecular weight of 512.92 g/mol, XLogP of 7.10, 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-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146508273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).