N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

C31H37FN4O2S — CID 23795452

IUPACN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CN(Cc1cccs1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C31H37FN4O2S/c1-21-5-2-3-6-23(21)18-35(20-28-7-4-16-39-28)27-17-29(30(37)34-26-14-12-25(33)13-15-26)36(19-27)31(38)22-8-10-24(32)11-9-22/h2-11,16,25-27,29H,12-15,17-20,33H2,1H3,(H,34,37)
InChIKeyIJUYHPVNZQOFAW-UHFFFAOYSA-N
MW548.73 g/mol
LogP4.87
Rot. Bonds8

About N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23795452) has the molecular formula C31H37FN4O2S and a molecular weight of 548.73 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23795452
Molecular FormulaC31H37FN4O2S
Molecular Weight548.73 g/mol
Exact Mass548.26
IUPAC NameN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CN(Cc1cccs1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C31H37FN4O2S/c1-21-5-2-3-6-23(21)18-35(20-28-7-4-16-39-28)27-17-29(30(37)34-26-14-12-25(33)13-15-26)36(19-27)31(38)22-8-10-24(32)11-9-22/h2-11,16,25-27,29H,12-15,17-20,33H2,1H3,(H,34,37)
InChIKeyIJUYHPVNZQOFAW-UHFFFAOYSA-N
XLogP4.87
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (CID 23795452) is N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is Cc1ccccc1CN(Cc1cccs1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is IJUYHPVNZQOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O2S/c1-21-5-2-3-6-23(21)18-35(20-28-7-4-16-39-28)27-17-29(30(37)34-26-14-12-25(33)13-15-26)36(19-27)31(38)22-8-10-24(32)11-9-22/h2-11,16,25-27,29H,12-15,17-20,33H2,1H3,(H,34,37).
What are the key properties of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23795452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).