(1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide

C24H30F3N3O5S — CID 164551102

About (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide

(1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide (PubChem CID 164551102) has the molecular formula C24H30F3N3O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide
• PubChem CID: 164551102
• Molecular Formula: C24H30F3N3O5S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.19
• IUPAC Name: (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide
• SMILES: CC1(NC(=O)[C@@H]2CCC(=C(/N)c3cc(OC(F)F)ccc3F)/C(=N/C3CCCC3O)C2)CS(=O)(=O)C1
• InChI: InChI=1S/C24H30F3N3O5S/c1-24(11-36(33,34)12-24)30-22(32)13-5-7-15(19(9-13)29-18-3-2-4-20(18)31)21(28)16-10-14(35-23(26)27)6-8-17(16)25/h6,8,10,13,18,20,23,31H,2-5,7,9,11-12,28H2,1H3,(H,30,32)/b21-15-,29-19+/t13-,18?,20?/m1/s1
• InChIKey: SROIAOUMQGDESK-MPMXRERKSA-N
• XLogP: 2.55
• TPSA: 131.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide?

The IUPAC name of (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide (CID 164551102) is (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide?

The canonical SMILES for (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide is CC1(NC(=O)[C@@H]2CCC(=C(/N)c3cc(OC(F)F)ccc3F)/C(=N/C3CCCC3O)C2)CS(=O)(=O)C1.

What is the InChIKey of (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide?

The InChIKey is SROIAOUMQGDESK-MPMXRERKSA-N. The full InChI is InChI=1S/C24H30F3N3O5S/c1-24(11-36(33,34)12-24)30-22(32)13-5-7-15(19(9-13)29-18-3-2-4-20(18)31)21(28)16-10-14(35-23(26)27)6-8-17(16)25/h6,8,10,13,18,20,23,31H,2-5,7,9,11-12,28H2,1H3,(H,30,32)/b21-15-,29-19+/t13-,18?,20?/m1/s1.

What are the key properties of (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide?

(1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 164551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).