(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide

C22H28F3N3O4S — CID 174019603

IUPAC(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
SMILESCC(C)/N=C1\C[C@H](C(=O)NC2(C)CS(=O)(=O)C2)CCC1=C(N)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C22H28F3N3O4S/c1-12(2)27-18-8-13(20(29)28-22(3)10-33(30,31)11-22)4-6-15(18)19(26)16-9-14(32-21(24)25)5-7-17(16)23/h5,7,9,12-13,21H,4,6,8,10-11,26H2,1-3H3,(H,28,29)/b19-15?,27-18+/t13-/m1/s1
InChIKeySPHYEWMHNASLMB-IAJKEPIWSA-N
MW487.54 g/mol
LogP3.05
Rot. Bonds6

About (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide

(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide (PubChem CID 174019603) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
PubChem CID174019603
Molecular FormulaC22H28F3N3O4S
Molecular Weight487.54 g/mol
Exact Mass487.18
IUPAC Name(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
SMILESCC(C)/N=C1\C[C@H](C(=O)NC2(C)CS(=O)(=O)C2)CCC1=C(N)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C22H28F3N3O4S/c1-12(2)27-18-8-13(20(29)28-22(3)10-33(30,31)11-22)4-6-15(18)19(26)16-9-14(32-21(24)25)5-7-17(16)23/h5,7,9,12-13,21H,4,6,8,10-11,26H2,1-3H3,(H,28,29)/b19-15?,27-18+/t13-/m1/s1
InChIKeySPHYEWMHNASLMB-IAJKEPIWSA-N
XLogP3.05
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019547
(1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019540
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145176
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222636
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550905
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550924
(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide
CID 164550964
(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236657
1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236838
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(1,1-dihydroxy-4-methylthian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174238383
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471891

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?
The IUPAC name of (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide (CID 174019603) is (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?
The canonical SMILES for (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide is CC(C)/N=C1\C[C@H](C(=O)NC2(C)CS(=O)(=O)C2)CCC1=C(N)c1cc(OC(F)F)ccc1F.
What is the InChIKey of (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?
The InChIKey is SPHYEWMHNASLMB-IAJKEPIWSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c1-12(2)27-18-8-13(20(29)28-22(3)10-33(30,31)11-22)4-6-15(18)19(26)16-9-14(32-21(24)25)5-7-17(16)23/h5,7,9,12-13,21H,4,6,8,10-11,26H2,1-3H3,(H,28,29)/b19-15?,27-18+/t13-/m1/s1.
What are the key properties of (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?
(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide is sourced from PubChem (CID 174019603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).