2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C27H22ClFN4O — CID 160801123

IUPAC2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)CC=C2[C@H](CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C27H22ClFN4O/c1-17-5-8-22-19(11-17)6-9-23(22)25(18-3-2-4-20(29)12-18)14-30-27(34)24-10-7-21(13-26(24)28)33-15-31-32-16-33/h2-5,7-13,15-16,25H,6,14H2,1H3,(H,30,34)/t25-/m1/s1
InChIKeySDBUZXVKMISBHD-RUZDIDTESA-N
MW472.95 g/mol
LogP5.52
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 160801123) has the molecular formula C27H22ClFN4O and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID160801123
Molecular FormulaC27H22ClFN4O
Molecular Weight472.95 g/mol
Exact Mass472.15
IUPAC Name2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)CC=C2[C@H](CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C27H22ClFN4O/c1-17-5-8-22-19(11-17)6-9-23(22)25(18-3-2-4-20(29)12-18)14-30-27(34)24-10-7-21(13-26(24)28)33-15-31-32-16-33/h2-5,7-13,15-16,25H,6,14H2,1H3,(H,30,34)/t25-/m1/s1
InChIKeySDBUZXVKMISBHD-RUZDIDTESA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10189819, Example 101
CID 138403911
US10189819, Example 111
CID 138403920
2-chloro-N-{4-[(dimethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1017683
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906
US10189819, Example 97
CID 138403907
US10189819, Example 98
CID 138403908
US10189819, Example 99
CID 138403909
US10189819, Example 100
CID 138403910
N-(3-Chloro-4-fluorophenyl)-3-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 46394863
7-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-2,7-diazaspiro[4.5]decane hydrochloride
CID 56742574

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 160801123) is 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)CC=C2[C@H](CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1cccc(F)c1.
What is the InChIKey of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is SDBUZXVKMISBHD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H22ClFN4O/c1-17-5-8-22-19(11-17)6-9-23(22)25(18-3-2-4-20(29)12-18)14-30-27(34)24-10-7-21(13-26(24)28)33-15-31-32-16-33/h2-5,7-13,15-16,25H,6,14H2,1H3,(H,30,34)/t25-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(3-fluorophenyl)-2-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 472.95 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 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-(5-methyl-3H-inden-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 160801123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).