(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

C19H27F3N6O3 — CID 137208712

IUPAC(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
SMILESNC(=O)C(=C/N[C@@H]1CCN(COCC(F)(F)CO)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C19H27F3N6O3/c20-12-1-3-13(4-2-12)27-17(24)14(18(25)30)7-26-16-5-6-28(8-15(16)23)11-31-10-19(21,22)9-29/h1-4,7,15-16,26,29H,5-6,8-11,23H2,(H2,24,27)(H2,25,30)/b14-7+/t15-,16-/m1/s1
InChIKeyYLJWNRKJBHVMFE-DJYJQHBUSA-N
MW444.46 g/mol
LogP-0.22
Rot. Bonds10

About (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

(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 (PubChem CID 137208712) has the molecular formula C19H27F3N6O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137208712
Molecular FormulaC19H27F3N6O3
Molecular Weight444.46 g/mol
Exact Mass444.21
IUPAC Name(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
SMILESNC(=O)C(=C/N[C@@H]1CCN(COCC(F)(F)CO)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C19H27F3N6O3/c20-12-1-3-13(4-2-12)27-17(24)14(18(25)30)7-26-16-5-6-28(8-15(16)23)11-31-10-19(21,22)9-29/h1-4,7,15-16,26,29H,5-6,8-11,23H2,(H2,24,27)(H2,25,30)/b14-7+/t15-,16-/m1/s1
InChIKeyYLJWNRKJBHVMFE-DJYJQHBUSA-N
XLogP-0.22
TPSA152.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)C(=C/N[C@@H]1CCN(COCC(F)(F)CO)C[C@H]1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is YLJWNRKJBHVMFE-DJYJQHBUSA-N. The full InChI is InChI=1S/C19H27F3N6O3/c20-12-1-3-13(4-2-12)27-17(24)14(18(25)30)7-26-16-5-6-28(8-15(16)23)11-31-10-19(21,22)9-29/h1-4,7,15-16,26,29H,5-6,8-11,23H2,(H2,24,27)(H2,25,30)/b14-7+/t15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.46 g/mol, XLogP of -0.22, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137208712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).