N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide

C22H16ClF2N3O — CID 2330762

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C22H16ClF2N3O/c23-15-12-17(25)16(24)11-14(15)22(29)28-20(10-13-6-2-1-3-7-13)21-26-18-8-4-5-9-19(18)27-21/h1-9,11-12,20H,10H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyIHRWSJNDLIMJPF-FQEVSTJZSA-N
MW411.84 g/mol
LogP5.21
Rot. Bonds5

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 2330762) has the molecular formula C22H16ClF2N3O and a molecular weight of 411.84 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
PubChem CID2330762
Molecular FormulaC22H16ClF2N3O
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C22H16ClF2N3O/c23-15-12-17(25)16(24)11-14(15)22(29)28-20(10-13-6-2-1-3-7-13)21-26-18-8-4-5-9-19(18)27-21/h1-9,11-12,20H,10H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyIHRWSJNDLIMJPF-FQEVSTJZSA-N
XLogP5.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 4969011
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,4-dichloro-5-fluorobenzamide
CID 134059923
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2079990
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4,5-difluorobenzamide
CID 78769893
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 55936326
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide (CID 2330762) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide is O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is IHRWSJNDLIMJPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16ClF2N3O/c23-15-12-17(25)16(24)11-14(15)22(29)28-20(10-13-6-2-1-3-7-13)21-26-18-8-4-5-9-19(18)27-21/h1-9,11-12,20H,10H2,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 411.84 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 2330762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).