[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C20H26FN5O3 — CID 146028985

IUPAC[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C20H26FN5O3/c21-17-16(12-29-20(27)25-19(23)24)2-1-15(11-22)18(17)26-7-3-13(4-8-26)14-5-9-28-10-6-14/h1-2,13-14H,3-10,12H2,(H4,23,24,25,27)
InChIKeyGFGZJRCIZOBSHW-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.25
Rot. Bonds4

About [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028985) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028985
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C20H26FN5O3/c21-17-16(12-29-20(27)25-19(23)24)2-1-15(11-22)18(17)26-7-3-13(4-8-26)14-5-9-28-10-6-14/h1-2,13-14H,3-10,12H2,(H4,23,24,25,27)
InChIKeyGFGZJRCIZOBSHW-UHFFFAOYSA-N
XLogP2.25
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 146028985) is [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is N#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCC(C2CCOCC2)CC1.
What is the InChIKey of [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is GFGZJRCIZOBSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c21-17-16(12-29-20(27)25-19(23)24)2-1-15(11-22)18(17)26-7-3-13(4-8-26)14-5-9-28-10-6-14/h1-2,13-14H,3-10,12H2,(H4,23,24,25,27).
What are the key properties of [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 403.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).