2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H21ClFN5O — CID 121399130

IUPAC2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)c[nH]c2c1
InChIInChI=1S/C26H21ClFN5O/c1-16-5-7-20-23(13-29-25(20)9-16)22(17-3-2-4-18(28)10-17)12-30-26(34)21-8-6-19(11-24(21)27)33-14-31-32-15-33/h2-11,13-15,22,29H,12H2,1H3,(H,30,34)/t22-/m1/s1
InChIKeyDGNMBBAYTBYJCD-JOCHJYFZSA-N
MW473.94 g/mol
LogP5.41
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121399130) has the molecular formula C26H21ClFN5O and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121399130
Molecular FormulaC26H21ClFN5O
Molecular Weight473.94 g/mol
Exact Mass473.14
IUPAC Name2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)c[nH]c2c1
InChIInChI=1S/C26H21ClFN5O/c1-16-5-7-20-23(13-29-25(20)9-16)22(17-3-2-4-18(28)10-17)12-30-26(34)21-8-6-19(11-24(21)27)33-14-31-32-15-33/h2-11,13-15,22,29H,12H2,1H3,(H,30,34)/t22-/m1/s1
InChIKeyDGNMBBAYTBYJCD-JOCHJYFZSA-N
XLogP5.41
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dichloro-N-[(2r)-2-(5,6-Dimethyl-1h-Benzimidazol-2-Yl)-2-Phenylethyl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 91799239
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclopentyl)-1H-indole-6-carboxamide
CID 11168063
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11477894
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 118736138
2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399230
CID 121399265
CID 121399265
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399281
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121399295
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 121399296
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
CID 121399308
2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407232

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 121399130) is 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)c[nH]c2c1.
What is the InChIKey of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DGNMBBAYTBYJCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21ClFN5O/c1-16-5-7-20-23(13-29-25(20)9-16)22(17-3-2-4-18(28)10-17)12-30-26(34)21-8-6-19(11-24(21)27)33-14-31-32-15-33/h2-11,13-15,22,29H,12H2,1H3,(H,30,34)/t22-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 473.94 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121399130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).