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

C29H36FN3O3 — CID 160756455

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

N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide (PubChem CID 160756455) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 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.

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
• PubChem CID: 160756455
• Molecular Formula: C29H36FN3O3
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide
• SMILES: COc1cc(CCC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)C2Cc3ccccc3C2)ccc1F
• InChI: InChI=1S/C29H36FN3O3/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/h5-6,9-11,13,16,19,23,25H,2-4,7-8,12,14-15,17-18H2,1H3,(H3,31,32,33,35)/t25-/m1/s1
• InChIKey: RXMNWRLLEYFHJT-RUZDIDTESA-N
• XLogP: 4.52
• TPSA: 93.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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?

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 (CID 160756455) is N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide.

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?

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 is COc1cc(CCC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)C2Cc3ccccc3C2)ccc1F.

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?

The InChIKey is RXMNWRLLEYFHJT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36FN3O3/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/h5-6,9-11,13,16,19,23,25H,2-4,7-8,12,14-15,17-18H2,1H3,(H3,31,32,33,35)/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?

N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 160756455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).