(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide

C20H20F5N3O4 — CID 87937032

IUPAC(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H20F5N3O4/c1-30-12-6-13(21)16(14(22)7-12)17(31-2)19(29)28-8-11-4-3-10(18(26)27)5-15(11)32-9-20(23,24)25/h3-7,17H,8-9H2,1-2H3,(H3,26,27)(H,28,29)/t17-/m0/s1
InChIKeyOFRPPBOGXOFVED-KRWDZBQOSA-N
MW461.39 g/mol
LogP3.20
Rot. Bonds9

About (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide

(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide (PubChem CID 87937032) has the molecular formula C20H20F5N3O4 and a molecular weight of 461.39 g/mol. Its IUPAC name is (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
PubChem CID87937032
Molecular FormulaC20H20F5N3O4
Molecular Weight461.39 g/mol
Exact Mass461.14
IUPAC Name(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H20F5N3O4/c1-30-12-6-13(21)16(14(22)7-12)17(31-2)19(29)28-8-11-4-3-10(18(26)27)5-15(11)32-9-20(23,24)25/h3-7,17H,8-9H2,1-2H3,(H3,26,27)(H,28,29)/t17-/m0/s1
InChIKeyOFRPPBOGXOFVED-KRWDZBQOSA-N
XLogP3.20
TPSA106.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
CID 69290928
(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride
CID 69288893
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 11662561
3-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107666555
(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119339310
3-amino-2-methyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 120501924

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
The IUPAC name of (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide (CID 87937032) is (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide.
What is the SMILES notation for (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
The canonical SMILES for (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCC(F)(F)F)c1.
What is the InChIKey of (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
The InChIKey is OFRPPBOGXOFVED-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F5N3O4/c1-30-12-6-13(21)16(14(22)7-12)17(31-2)19(29)28-8-11-4-3-10(18(26)27)5-15(11)32-9-20(23,24)25/h3-7,17H,8-9H2,1-2H3,(H3,26,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide has a molecular weight of 461.39 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide is sourced from PubChem (CID 87937032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).