N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide

C33H35F3N4O3S — CID 98203397

About N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide

N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide (PubChem CID 98203397) has the molecular formula C33H35F3N4O3S and a molecular weight of 624.73 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 98203397
• Molecular Formula: C33H35F3N4O3S
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.24
• IUPAC Name: N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCCCC2)cc1
• InChI: InChI=1S/C33H35F3N4O3S/c1-43-27-16-14-26(15-17-27)37-30(42)32(18-6-3-7-19-32)40(20-23-10-12-25(13-11-23)33(34,35)36)29(41)22-39-21-28(38-31(39)44)24-8-4-2-5-9-24/h2,4-5,8-17,28H,3,6-7,18-22H2,1H3,(H,37,42)(H,38,44)/t28-/m1/s1
• InChIKey: GVJJMZDATBXVSM-MUUNZHRXSA-N
• XLogP: 6.32
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide (CID 98203397) is N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCCCC2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

The InChIKey is GVJJMZDATBXVSM-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H35F3N4O3S/c1-43-27-16-14-26(15-17-27)37-30(42)32(18-6-3-7-19-32)40(20-23-10-12-25(13-11-23)33(34,35)36)29(41)22-39-21-28(38-31(39)44)24-8-4-2-5-9-24/h2,4-5,8-17,28H,3,6-7,18-22H2,1H3,(H,37,42)(H,38,44)/t28-/m1/s1.

What are the key properties of N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?

N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 624.73 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 98203397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).