4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide

C17H23FN4O5S — CID 170167221

IUPAC4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NCc2cc(O)c(N3NC(=O)CS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C17H23FN4O5S/c1-19-17(25)11-2-4-12(5-3-11)20-8-10-6-13(18)16(14(23)7-10)22-21-15(24)9-28(22,26)27/h6-7,11-12,20,23H,2-5,8-9H2,1H3,(H,19,25)(H,21,24)
InChIKeyPVLQKTOPZSVTNR-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.11
Rot. Bonds5

About 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide

4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide (PubChem CID 170167221) has the molecular formula C17H23FN4O5S and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
PubChem CID170167221
Molecular FormulaC17H23FN4O5S
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NCc2cc(O)c(N3NC(=O)CS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C17H23FN4O5S/c1-19-17(25)11-2-4-12(5-3-11)20-8-10-6-13(18)16(14(23)7-10)22-21-15(24)9-28(22,26)27/h6-7,11-12,20,23H,2-5,8-9H2,1H3,(H,19,25)(H,21,24)
InChIKeyPVLQKTOPZSVTNR-UHFFFAOYSA-N
XLogP0.11
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
CID 169290412
5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119942
5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119953
5-[2-fluoro-6-hydroxy-4-[[[(3R)-piperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119808
5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170052861
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
CID 79891410
4-[(cyclopropylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63051609
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]-N-methylpiperidine-3-carboxamide
CID 103196736
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]cyclopropanamine
CID 63051584
cyclopropyl-[4-[(3,4-difluorophenyl)methylamino]piperidin-1-yl]methanone
CID 43434746
N-[[4-(3,5-dimethylpyrazol-1-yl)-3,5-difluorophenyl]methyl]cyclopropanamine
CID 63076994

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide (CID 170167221) is 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(NCc2cc(O)c(N3NC(=O)CS3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is PVLQKTOPZSVTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O5S/c1-19-17(25)11-2-4-12(5-3-11)20-8-10-6-13(18)16(14(23)7-10)22-21-15(24)9-28(22,26)27/h6-7,11-12,20,23H,2-5,8-9H2,1H3,(H,19,25)(H,21,24).
What are the key properties of 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide?
4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxothiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 170167221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).