4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid

C20H22FN5O4 — CID 146028297

IUPAC4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(c3ccc(C(=O)O)cc3)CC2)c1F
InChIInChI=1S/C20H22FN5O4/c21-16-15(11-30-20(29)25-19(22)23)5-8-24-17(16)26-9-6-13(7-10-26)12-1-3-14(4-2-12)18(27)28/h1-5,8,13H,6-7,9-11H2,(H,27,28)(H4,22,23,25,29)
InChIKeyCQAWJFKSMHNVDU-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.21
Rot. Bonds5

About 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid

4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid (PubChem CID 146028297) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid
PubChem CID146028297
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(c3ccc(C(=O)O)cc3)CC2)c1F
InChIInChI=1S/C20H22FN5O4/c21-16-15(11-30-20(29)25-19(22)23)5-8-24-17(16)26-9-6-13(7-10-26)12-1-3-14(4-2-12)18(27)28/h1-5,8,13H,6-7,9-11H2,(H,27,28)(H4,22,23,25,29)
InChIKeyCQAWJFKSMHNVDU-UHFFFAOYSA-N
XLogP2.21
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
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-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid (CID 146028297) is 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid is NC(N)=NC(=O)OCc1ccnc(N2CCC(c3ccc(C(=O)O)cc3)CC2)c1F.
What is the InChIKey of 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid?
The InChIKey is CQAWJFKSMHNVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c21-16-15(11-30-20(29)25-19(22)23)5-8-24-17(16)26-9-6-13(7-10-26)12-1-3-14(4-2-12)18(27)28/h1-5,8,13H,6-7,9-11H2,(H,27,28)(H4,22,23,25,29).
What are the key properties of 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid?
4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid has a molecular weight of 415.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 146028297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).