N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide

C29H42FN7O3 — CID 77445139

IUPACN-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)nn1)C1CCCCC1
InChIInChI=1S/C29H42FN7O3/c1-20(31-2)27(38)32-26(22-8-5-4-6-9-22)29(40)37-16-7-10-24(37)18-36(28(39)25-19-35(3)34-33-25)17-15-21-11-13-23(30)14-12-21/h11-14,19-20,22,24,26,31H,4-10,15-18H2,1-3H3,(H,32,38)
InChIKeyUKVXYTMJCONIPB-UHFFFAOYSA-N
MW555.70 g/mol
LogP2.30
Rot. Bonds11

About N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide

N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide (PubChem CID 77445139) has the molecular formula C29H42FN7O3 and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide
PubChem CID77445139
Molecular FormulaC29H42FN7O3
Molecular Weight555.70 g/mol
Exact Mass555.33
IUPAC NameN-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)nn1)C1CCCCC1
InChIInChI=1S/C29H42FN7O3/c1-20(31-2)27(38)32-26(22-8-5-4-6-9-22)29(40)37-16-7-10-24(37)18-36(28(39)25-19-35(3)34-33-25)17-15-21-11-13-23(30)14-12-21/h11-14,19-20,22,24,26,31H,4-10,15-18H2,1-3H3,(H,32,38)
InChIKeyUKVXYTMJCONIPB-UHFFFAOYSA-N
XLogP2.30
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide (CID 77445139) is N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)nn1)C1CCCCC1.
What is the InChIKey of N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide?
The InChIKey is UKVXYTMJCONIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN7O3/c1-20(31-2)27(38)32-26(22-8-5-4-6-9-22)29(40)37-16-7-10-24(37)18-36(28(39)25-19-35(3)34-33-25)17-15-21-11-13-23(30)14-12-21/h11-14,19-20,22,24,26,31H,4-10,15-18H2,1-3H3,(H,32,38).
What are the key properties of N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide?
N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 77445139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).