[3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C19H22FN5O2 — CID 146028313

IUPAC[3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(c3ccccc3)CC2)c1F
InChIInChI=1S/C19H22FN5O2/c20-16-15(12-27-19(26)24-18(21)22)6-9-23-17(16)25-10-7-14(8-11-25)13-4-2-1-3-5-13/h1-6,9,14H,7-8,10-12H2,(H4,21,22,24,26)
InChIKeyCEOGBUSDBLZLHC-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.51
Rot. Bonds4

About [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028313) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028313
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name[3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(c3ccccc3)CC2)c1F
InChIInChI=1S/C19H22FN5O2/c20-16-15(12-27-19(26)24-18(21)22)6-9-23-17(16)25-10-7-14(8-11-25)13-4-2-1-3-5-13/h1-6,9,14H,7-8,10-12H2,(H4,21,22,24,26)
InChIKeyCEOGBUSDBLZLHC-UHFFFAOYSA-N
XLogP2.51
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028313) is [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CCC(c3ccccc3)CC2)c1F.
What is the InChIKey of [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is CEOGBUSDBLZLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c20-16-15(12-27-19(26)24-18(21)22)6-9-23-17(16)25-10-7-14(8-11-25)13-4-2-1-3-5-13/h1-6,9,14H,7-8,10-12H2,(H4,21,22,24,26).
What are the key properties of [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 371.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(4-phenylpiperidin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).