N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide

C22H19ClF2N4O4 — CID 146507854

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide
SMILESCCn1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cnoc3)c21
InChIInChI=1S/C22H19ClF2N4O4/c1-3-29-19-17(14-10-26-32-11-14)8-13(9-18(19)28-20(29)12(2)30)21(31)27-15-4-6-16(7-5-15)33-22(23,24)25/h4-12,30H,3H2,1-2H3,(H,27,31)/t12-/m0/s1
InChIKeyWFSQDNAYBGKJLP-LBPRGKRZSA-N
MW476.87 g/mol
LogP5.18
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 146507854) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide
PubChem CID146507854
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide
SMILESCCn1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cnoc3)c21
InChIInChI=1S/C22H19ClF2N4O4/c1-3-29-19-17(14-10-26-32-11-14)8-13(9-18(19)28-20(29)12(2)30)21(31)27-15-4-6-16(7-5-15)33-22(23,24)25/h4-12,30H,3H2,1-2H3,(H,27,31)/t12-/m0/s1
InChIKeyWFSQDNAYBGKJLP-LBPRGKRZSA-N
XLogP5.18
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.87
LogP ≤ 55.18
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]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide (CID 146507854) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide is CCn1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cnoc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide?
The InChIKey is WFSQDNAYBGKJLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-3-29-19-17(14-10-26-32-11-14)8-13(9-18(19)28-20(29)12(2)30)21(31)27-15-4-6-16(7-5-15)33-22(23,24)25/h4-12,30H,3H2,1-2H3,(H,27,31)/t12-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide has a molecular weight of 476.87 g/mol, XLogP of 5.18, 7 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]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-(1,2-oxazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).