4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C21H15BrClF3N4O2 — CID 135681889

IUPAC4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NCC(O)c2cccc(Br)c2)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H15BrClF3N4O2/c22-12-3-1-2-10(6-12)16(31)9-28-14-4-5-27-20(32)17(14)19-29-15-8-11(21(24,25)26)7-13(23)18(15)30-19/h1-8,16,31H,9H2,(H,29,30)(H2,27,28,32)
InChIKeyKVIABESMWUMSFF-UHFFFAOYSA-N
MW527.73 g/mol
LogP5.50
Rot. Bonds5

About 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135681889) has the molecular formula C21H15BrClF3N4O2 and a molecular weight of 527.73 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135681889
Molecular FormulaC21H15BrClF3N4O2
Molecular Weight527.73 g/mol
Exact Mass526.00
IUPAC Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NCC(O)c2cccc(Br)c2)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H15BrClF3N4O2/c22-12-3-1-2-10(6-12)16(31)9-28-14-4-5-27-20(32)17(14)19-29-15-8-11(21(24,25)26)7-13(23)18(15)30-19/h1-8,16,31H,9H2,(H,29,30)(H2,27,28,32)
InChIKeyKVIABESMWUMSFF-UHFFFAOYSA-N
XLogP5.50
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135681889) is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is O=c1[nH]ccc(NCC(O)c2cccc(Br)c2)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is KVIABESMWUMSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClF3N4O2/c22-12-3-1-2-10(6-12)16(31)9-28-14-4-5-27-20(32)17(14)19-29-15-8-11(21(24,25)26)7-13(23)18(15)30-19/h1-8,16,31H,9H2,(H,29,30)(H2,27,28,32).
What are the key properties of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 527.73 g/mol, XLogP of 5.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135681889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).