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

C20H21ClF3N3O3 — CID 155511885

IUPAC(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
InChIInChI=1S/C20H21ClF3N3O3/c21-17-8-14(20(22,23)24)1-3-16(17)18-4-2-15(30-18)11-27-26-6-5-12-7-13(19(28)29)10-25-9-12/h1-4,8,11-13,25-26H,5-7,9-10H2,(H,28,29)/b27-11+/t12-,13+/m0/s1
InChIKeyDEHACTOQOBDPGQ-RQPXNKNVSA-N
MW443.85 g/mol
LogP4.24
Rot. Bonds7

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

(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 155511885) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID155511885
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
InChIInChI=1S/C20H21ClF3N3O3/c21-17-8-14(20(22,23)24)1-3-16(17)18-4-2-15(30-18)11-27-26-6-5-12-7-13(19(28)29)10-25-9-12/h1-4,8,11-13,25-26H,5-7,9-10H2,(H,28,29)/b27-11+/t12-,13+/m0/s1
InChIKeyDEHACTOQOBDPGQ-RQPXNKNVSA-N
XLogP4.24
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (CID 155511885) is (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1.
What is the InChIKey of (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is DEHACTOQOBDPGQ-RQPXNKNVSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3/c21-17-8-14(20(22,23)24)1-3-16(17)18-4-2-15(30-18)11-27-26-6-5-12-7-13(19(28)29)10-25-9-12/h1-4,8,11-13,25-26H,5-7,9-10H2,(H,28,29)/b27-11+/t12-,13+/m0/s1.
What are the key properties of (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 443.85 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155511885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).