2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide

C28H28FN5O4 — CID 45267779

IUPAC2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C28H28FN5O4/c29-20-5-3-19(4-6-20)27-32-25-22(9-10-23(35)26(25)33-27)28(37)30-12-11-18-1-7-21(8-2-18)31-24(36)17-34-13-15-38-16-14-34/h1-10,35H,11-17H2,(H,30,37)(H,31,36)(H,32,33)
InChIKeyPQZZKQYERRCWBV-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.32
Rot. Bonds8

About 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide

2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 45267779) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID45267779
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C28H28FN5O4/c29-20-5-3-19(4-6-20)27-32-25-22(9-10-23(35)26(25)33-27)28(37)30-12-11-18-1-7-21(8-2-18)31-24(36)17-34-13-15-38-16-14-34/h1-10,35H,11-17H2,(H,30,37)(H,31,36)(H,32,33)
InChIKeyPQZZKQYERRCWBV-UHFFFAOYSA-N
XLogP3.32
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide (CID 45267779) is 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide is O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is PQZZKQYERRCWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c29-20-5-3-19(4-6-20)27-32-25-22(9-10-23(35)26(25)33-27)28(37)30-12-11-18-1-7-21(8-2-18)31-24(36)17-34-13-15-38-16-14-34/h1-10,35H,11-17H2,(H,30,37)(H,31,36)(H,32,33).
What are the key properties of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 45267779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).