N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide

C32H41BrF3N5O2 — CID 87983467

IUPACN-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(CC(CN(C(=O)C(F)(F)F)C(C(=O)NCC2CCNCC2)C2CCCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C32H41BrF3N5O2/c33-27-8-4-7-25(18-27)26(17-21-9-11-24(12-10-21)29(37)38)20-41(31(43)32(34,35)36)28(23-5-2-1-3-6-23)30(42)40-19-22-13-15-39-16-14-22/h4,7-12,18,22-23,26,28,39H,1-3,5-6,13-17,19-20H2,(H3,37,38)(H,40,42)
InChIKeyTWOKOAWXOVVXEV-UHFFFAOYSA-N
MW664.61 g/mol
LogP5.52
Rot. Bonds11

About N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide

N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87983467) has the molecular formula C32H41BrF3N5O2 and a molecular weight of 664.61 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide
PubChem CID87983467
Molecular FormulaC32H41BrF3N5O2
Molecular Weight664.61 g/mol
Exact Mass663.24
IUPAC NameN-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(CC(CN(C(=O)C(F)(F)F)C(C(=O)NCC2CCNCC2)C2CCCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C32H41BrF3N5O2/c33-27-8-4-7-25(18-27)26(17-21-9-11-24(12-10-21)29(37)38)20-41(31(43)32(34,35)36)28(23-5-2-1-3-6-23)30(42)40-19-22-13-15-39-16-14-22/h4,7-12,18,22-23,26,28,39H,1-3,5-6,13-17,19-20H2,(H3,37,38)(H,40,42)
InChIKeyTWOKOAWXOVVXEV-UHFFFAOYSA-N
XLogP5.52
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.61
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide (CID 87983467) is N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1ccc(CC(CN(C(=O)C(F)(F)F)C(C(=O)NCC2CCNCC2)C2CCCCC2)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is TWOKOAWXOVVXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrF3N5O2/c33-27-8-4-7-25(18-27)26(17-21-9-11-24(12-10-21)29(37)38)20-41(31(43)32(34,35)36)28(23-5-2-1-3-6-23)30(42)40-19-22-13-15-39-16-14-22/h4,7-12,18,22-23,26,28,39H,1-3,5-6,13-17,19-20H2,(H3,37,38)(H,40,42).
What are the key properties of N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 664.61 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87983467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).