2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate

C19H25F3N6O3 — CID 137208753

IUPAC2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate
SMILESCNC1CN(C(=O)OCC(F)F)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C19H25F3N6O3/c1-25-15-9-28(19(30)31-10-16(21)22)7-6-14(15)26-8-13(18(24)29)17(23)27-12-4-2-11(20)3-5-12/h2-5,8,14-16,25-26H,6-7,9-10H2,1H3,(H2,23,27)(H2,24,29)/b13-8+/t14-,15?/m1/s1
InChIKeyCLFSTZFDCRTVNL-FWNAHJJRSA-N
MW442.44 g/mol
LogP0.84
Rot. Bonds8

About 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate

2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate (PubChem CID 137208753) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate
PubChem CID137208753
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate
SMILESCNC1CN(C(=O)OCC(F)F)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C19H25F3N6O3/c1-25-15-9-28(19(30)31-10-16(21)22)7-6-14(15)26-8-13(18(24)29)17(23)27-12-4-2-11(20)3-5-12/h2-5,8,14-16,25-26H,6-7,9-10H2,1H3,(H2,23,27)(H2,24,29)/b13-8+/t14-,15?/m1/s1
InChIKeyCLFSTZFDCRTVNL-FWNAHJJRSA-N
XLogP0.84
TPSA135.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate (CID 137208753) is 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate is CNC1CN(C(=O)OCC(F)F)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate?
The InChIKey is CLFSTZFDCRTVNL-FWNAHJJRSA-N. The full InChI is InChI=1S/C19H25F3N6O3/c1-25-15-9-28(19(30)31-10-16(21)22)7-6-14(15)26-8-13(18(24)29)17(23)27-12-4-2-11(20)3-5-12/h2-5,8,14-16,25-26H,6-7,9-10H2,1H3,(H2,23,27)(H2,24,29)/b13-8+/t14-,15?/m1/s1.
What are the key properties of 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate?
2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate is sourced from PubChem (CID 137208753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).