4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide

C29H32F3N3O3S — CID 174019581

IUPAC4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide
SMILESC[C@]1(NC(=O)C2CCC(=C(N)c3cccc(C4CC(F)(F)C4)c3)/C(=N/c3ccc(F)cc3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C29H32F3N3O3S/c1-28(11-12-39(37,38)17-28)35-27(36)20-5-10-24(25(14-20)34-23-8-6-22(30)7-9-23)26(33)19-4-2-3-18(13-19)21-15-29(31,32)16-21/h2-4,6-9,13,20-21H,5,10-12,14-17,33H2,1H3,(H,35,36)/b26-24?,34-25+/t20?,28-/m0/s1
InChIKeySFFKOFNBFTYUKW-RDLAFLMDSA-N
MW559.65 g/mol
LogP5.27
Rot. Bonds5

About 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide

4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide (PubChem CID 174019581) has the molecular formula C29H32F3N3O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide
PubChem CID174019581
Molecular FormulaC29H32F3N3O3S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC Name4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide
SMILESC[C@]1(NC(=O)C2CCC(=C(N)c3cccc(C4CC(F)(F)C4)c3)/C(=N/c3ccc(F)cc3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C29H32F3N3O3S/c1-28(11-12-39(37,38)17-28)35-27(36)20-5-10-24(25(14-20)34-23-8-6-22(30)7-9-23)26(33)19-4-2-3-18(13-19)21-15-29(31,32)16-21/h2-4,6-9,13,20-21H,5,10-12,14-17,33H2,1H3,(H,35,36)/b26-24?,34-25+/t20?,28-/m0/s1
InChIKeySFFKOFNBFTYUKW-RDLAFLMDSA-N
XLogP5.27
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide
CID 164550964
(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
3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167144792
(6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222652
(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
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019603
(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
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2-carboxamide
CID 102777683
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide (CID 174019581) is 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide is C[C@]1(NC(=O)C2CCC(=C(N)c3cccc(C4CC(F)(F)C4)c3)/C(=N/c3ccc(F)cc3)C2)CCS(=O)(=O)C1.
What is the InChIKey of 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide?
The InChIKey is SFFKOFNBFTYUKW-RDLAFLMDSA-N. The full InChI is InChI=1S/C29H32F3N3O3S/c1-28(11-12-39(37,38)17-28)35-27(36)20-5-10-24(25(14-20)34-23-8-6-22(30)7-9-23)26(33)19-4-2-3-18(13-19)21-15-29(31,32)16-21/h2-4,6-9,13,20-21H,5,10-12,14-17,33H2,1H3,(H,35,36)/b26-24?,34-25+/t20?,28-/m0/s1.
What are the key properties of 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide?
4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 174019581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).