N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid

C31H37F4N3O5 — CID 160756454

About N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160756454) has the molecular formula C31H37F4N3O5 and a molecular weight of 607.65 g/mol. Its IUPAC name is N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 160756454
• Molecular Formula: C31H37F4N3O5
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.27
• IUPAC Name: N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(CCC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)C2Cc3ccccc3C2)ccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H36FN3O3.C2HF3O2/c1-36-27-16-20(11-13-24(27)30)12-14-26(34)25(15-19-7-3-2-4-8-19)32-29(31)33-28(35)23-17-21-9-5-6-10-22(21)18-23;3-2(4,5)1(6)7/h5-6,9-11,13,16,19,23,25H,2-4,7-8,12,14-15,17-18H2,1H3,(H3,31,32,33,35);(H,6,7)/t25-;/m1./s1
• InChIKey: LPTRRKMJFIVMCU-VQIWEWKSSA-N
• XLogP: 5.15
• TPSA: 131.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 160756454) is N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(CCC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)C2Cc3ccccc3C2)ccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LPTRRKMJFIVMCU-VQIWEWKSSA-N. The full InChI is InChI=1S/C29H36FN3O3.C2HF3O2/c1-36-27-16-20(11-13-24(27)30)12-14-26(34)25(15-19-7-3-2-4-8-19)32-29(31)33-28(35)23-17-21-9-5-6-10-22(21)18-23;3-2(4,5)1(6)7/h5-6,9-11,13,16,19,23,25H,2-4,7-8,12,14-15,17-18H2,1H3,(H3,31,32,33,35);(H,6,7)/t25-;/m1./s1.

What are the key properties of N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160756454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).