(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate

C20H23F3N6O4 — CID 137208711

IUPAC(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCC(F)(F)CO)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C20H23F3N6O4/c21-13-1-3-14(4-2-13)28-17(25)15(18(26)31)8-27-16-5-6-29(9-12(16)7-24)19(32)33-11-20(22,23)10-30/h1-4,8,12,16,27,30H,5-6,9-11H2,(H2,25,28)(H2,26,31)/b15-8+/t12-,16-/m1/s1
InChIKeyJMUOMUZCECTBIF-AWDJIVMYSA-N
MW468.44 g/mol
LogP0.75
Rot. Bonds8

About (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate

(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate (PubChem CID 137208711) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
PubChem CID137208711
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCC(F)(F)CO)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C20H23F3N6O4/c21-13-1-3-14(4-2-13)28-17(25)15(18(26)31)8-27-16-5-6-29(9-12(16)7-24)19(32)33-11-20(22,23)10-30/h1-4,8,12,16,27,30H,5-6,9-11H2,(H2,25,28)(H2,26,31)/b15-8+/t12-,16-/m1/s1
InChIKeyJMUOMUZCECTBIF-AWDJIVMYSA-N
XLogP0.75
TPSA167.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123365815
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208707
(E)-3-[[(3R,4R)-3-amino-1-[(2,2-difluoro-3-hydroxypropoxy)methyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208712
(1-methylcyclopropyl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208721
(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate
CID 137208724
[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
CID 137208726
2-morpholin-4-ylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methanimidoylpiperidine-1-carboxylate
CID 137208729
2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
CID 137208744
(E)-3-[[(3R,4S)-3-cyanopiperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208750
2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
CID 137208752
2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate
CID 137208753

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate (CID 137208711) is (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate is N#C[C@@H]1CN(C(=O)OCC(F)(F)CO)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate?
The InChIKey is JMUOMUZCECTBIF-AWDJIVMYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c21-13-1-3-14(4-2-13)28-17(25)15(18(26)31)8-27-16-5-6-29(9-12(16)7-24)19(32)33-11-20(22,23)10-30/h1-4,8,12,16,27,30H,5-6,9-11H2,(H2,25,28)(H2,26,31)/b15-8+/t12-,16-/m1/s1.
What are the key properties of (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate?
(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 137208711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).