2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide

C26H21Cl2FN6O2 — CID 127032674

IUPAC2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide
SMILESCc1nc2ccc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(CO)n4)cc3Cl)c3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C26H21Cl2FN6O2/c1-14-32-22-6-5-16(8-23(22)33-14)19(15-3-2-4-17(29)7-15)11-30-26(37)25-20(27)9-18(10-21(25)28)35-13-31-24(12-36)34-35/h2-10,13,19,36H,11-12H2,1H3,(H,30,37)(H,32,33)/t19-/m0/s1
InChIKeyYATSHHNNFWNWDU-IBGZPJMESA-N
MW539.40 g/mol
LogP4.95
Rot. Bonds7

About 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide

2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide (PubChem CID 127032674) has the molecular formula C26H21Cl2FN6O2 and a molecular weight of 539.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide
PubChem CID127032674
Molecular FormulaC26H21Cl2FN6O2
Molecular Weight539.40 g/mol
Exact Mass538.11
IUPAC Name2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide
SMILESCc1nc2ccc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(CO)n4)cc3Cl)c3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C26H21Cl2FN6O2/c1-14-32-22-6-5-16(8-23(22)33-14)19(15-3-2-4-17(29)7-15)11-30-26(37)25-20(27)9-18(10-21(25)28)35-13-31-24(12-36)34-35/h2-10,13,19,36H,11-12H2,1H3,(H,30,37)(H,32,33)/t19-/m0/s1
InChIKeyYATSHHNNFWNWDU-IBGZPJMESA-N
XLogP4.95
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.40
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide (CID 127032674) is 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide is Cc1nc2ccc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(CO)n4)cc3Cl)c3cccc(F)c3)cc2[nH]1.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide?
The InChIKey is YATSHHNNFWNWDU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21Cl2FN6O2/c1-14-32-22-6-5-16(8-23(22)33-14)19(15-3-2-4-17(29)7-15)11-30-26(37)25-20(27)9-18(10-21(25)28)35-13-31-24(12-36)34-35/h2-10,13,19,36H,11-12H2,1H3,(H,30,37)(H,32,33)/t19-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide?
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide has a molecular weight of 539.40 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 127032674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).