N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide

C22H18ClF4N5O2 — CID 146509058

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide
SMILESC=N/C=N/C=C(\C)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2ncn(CC(F)F)c12
InChIInChI=1S/C22H18ClF4N5O2/c1-13(9-29-11-28-2)17-7-14(8-18-20(17)32(12-30-18)10-19(24)25)21(33)31-15-3-5-16(6-4-15)34-22(23,26)27/h3-9,11-12,19H,2,10H2,1H3,(H,31,33)/b13-9+,29-11+
InChIKeyRWVKACDSWPNIQR-BNOFJFBZSA-N
MW495.86 g/mol
LogP5.81
Rot. Bonds9

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide (PubChem CID 146509058) has the molecular formula C22H18ClF4N5O2 and a molecular weight of 495.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide
PubChem CID146509058
Molecular FormulaC22H18ClF4N5O2
Molecular Weight495.86 g/mol
Exact Mass495.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide
SMILESC=N/C=N/C=C(\C)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2ncn(CC(F)F)c12
InChIInChI=1S/C22H18ClF4N5O2/c1-13(9-29-11-28-2)17-7-14(8-18-20(17)32(12-30-18)10-19(24)25)21(33)31-15-3-5-16(6-4-15)34-22(23,26)27/h3-9,11-12,19H,2,10H2,1H3,(H,31,33)/b13-9+,29-11+
InChIKeyRWVKACDSWPNIQR-BNOFJFBZSA-N
XLogP5.81
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 161448598
N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458670
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-fluoro-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458608
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 161448596
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146509062
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458698
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide
CID 146458715
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508270
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide
CID 166662270

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide (CID 146509058) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide is C=N/C=N/C=C(\C)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2ncn(CC(F)F)c12.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide?
The InChIKey is RWVKACDSWPNIQR-BNOFJFBZSA-N. The full InChI is InChI=1S/C22H18ClF4N5O2/c1-13(9-29-11-28-2)17-7-14(8-18-20(17)32(12-30-18)10-19(24)25)21(33)31-15-3-5-16(6-4-15)34-22(23,26)27/h3-9,11-12,19H,2,10H2,1H3,(H,31,33)/b13-9+,29-11+.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2,2-difluoroethyl)-7-[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146509058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).