N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

C24H23FN8O — CID 118021085

IUPACN-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N(CCC#N)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C24H23FN8O/c1-17-4-9-23(33-27-11-12-28-33)21(14-17)24(34)32(13-3-10-26)18(2)15-31-16-22(29-30-31)19-5-7-20(25)8-6-19/h4-9,11-12,14,16,18H,3,13,15H2,1-2H3/t18-/m0/s1
InChIKeyRFSASHSMYRJCPF-SFHVURJKSA-N
MW458.50 g/mol
LogP3.42
Rot. Bonds8

About N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 118021085) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID118021085
Molecular FormulaC24H23FN8O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC NameN-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N(CCC#N)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C24H23FN8O/c1-17-4-9-23(33-27-11-12-28-33)21(14-17)24(34)32(13-3-10-26)18(2)15-31-16-22(29-30-31)19-5-7-20(25)8-6-19/h4-9,11-12,14,16,18H,3,13,15H2,1-2H3/t18-/m0/s1
InChIKeyRFSASHSMYRJCPF-SFHVURJKSA-N
XLogP3.42
TPSA105.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (CID 118021085) is N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is Cc1ccc(-n2nccn2)c(C(=O)N(CCC#N)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is RFSASHSMYRJCPF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-17-4-9-23(33-27-11-12-28-33)21(14-17)24(34)32(13-3-10-26)18(2)15-31-16-22(29-30-31)19-5-7-20(25)8-6-19/h4-9,11-12,14,16,18H,3,13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 458.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118021085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).