N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C32H41F3N4O5 — CID 25181246

IUPACN-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O3.C2HF3O2/c1-21(31-2)28(35)33-27(24-17-10-5-11-18-24)30(37)34-20-12-19-25(34)29(36)32-26(22-13-6-3-7-14-22)23-15-8-4-9-16-23;3-2(4,5)1(6)7/h3-4,6-9,13-16,21,24-27,31H,5,10-12,17-20H2,1-2H3,(H,32,36)(H,33,35);(H,6,7)
InChIKeyQGJNMWJIGUMPES-UHFFFAOYSA-N
MW618.70 g/mol
LogP4.19
Rot. Bonds9

About N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25181246) has the molecular formula C32H41F3N4O5 and a molecular weight of 618.70 g/mol. Its IUPAC name is N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25181246
Molecular FormulaC32H41F3N4O5
Molecular Weight618.70 g/mol
Exact Mass618.30
IUPAC NameN-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O3.C2HF3O2/c1-21(31-2)28(35)33-27(24-17-10-5-11-18-24)30(37)34-20-12-19-25(34)29(36)32-26(22-13-6-3-7-14-22)23-15-8-4-9-16-23;3-2(4,5)1(6)7/h3-4,6-9,13-16,21,24-27,31H,5,10-12,17-20H2,1-2H3,(H,32,36)(H,33,35);(H,6,7)
InChIKeyQGJNMWJIGUMPES-UHFFFAOYSA-N
XLogP4.19
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.70
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25181246) is N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGJNMWJIGUMPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3.C2HF3O2/c1-21(31-2)28(35)33-27(24-17-10-5-11-18-24)30(37)34-20-12-19-25(34)29(36)32-26(22-13-6-3-7-14-22)23-15-8-4-9-16-23;3-2(4,5)1(6)7/h3-4,6-9,13-16,21,24-27,31H,5,10-12,17-20H2,1-2H3,(H,32,36)(H,33,35);(H,6,7).
What are the key properties of N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.70 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25181246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).