(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C19H19F4N3O3 — CID 155550111

IUPAC(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C19H19F4N3O3/c20-16-3-1-12(6-15(16)19(21,22)23)17-4-2-14(29-17)10-26-25-8-11-5-13(18(27)28)9-24-7-11/h1-4,6,10-11,13,24-25H,5,7-9H2,(H,27,28)/b26-10+/t11-,13+/m0/s1
InChIKeyBOHACMSHNXUOIQ-RZXYBMOSSA-N
MW413.37 g/mol
LogP3.34
Rot. Bonds6

About (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155550111) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155550111
Molecular FormulaC19H19F4N3O3
Molecular Weight413.37 g/mol
Exact Mass413.14
IUPAC Name(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C19H19F4N3O3/c20-16-3-1-12(6-15(16)19(21,22)23)17-4-2-14(29-17)10-26-25-8-11-5-13(18(27)28)9-24-7-11/h1-4,6,10-11,13,24-25H,5,7-9H2,(H,27,28)/b26-10+/t11-,13+/m0/s1
InChIKeyBOHACMSHNXUOIQ-RZXYBMOSSA-N
XLogP3.34
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155550111) is (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BOHACMSHNXUOIQ-RZXYBMOSSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c20-16-3-1-12(6-15(16)19(21,22)23)17-4-2-14(29-17)10-26-25-8-11-5-13(18(27)28)9-24-7-11/h1-4,6,10-11,13,24-25H,5,7-9H2,(H,27,28)/b26-10+/t11-,13+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 413.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).