[1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid

C30H32F3N3O6 — CID 44530148

IUPAC[1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1NC(=O)OC(COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N3O4.C2HF3O2/c1-33-27-10-6-5-9-26(27)30-28(32)35-25(20-34-24-13-11-23(29)12-14-24)19-31-17-15-22(16-18-31)21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-15,25H,16-20,29H2,1H3,(H,30,32);(H,6,7)
InChIKeyYCLDERRVHVHVSD-UHFFFAOYSA-N
MW587.60 g/mol
LogP5.70
Rot. Bonds9

About [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid

[1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid (PubChem CID 44530148) has the molecular formula C30H32F3N3O6 and a molecular weight of 587.60 g/mol. Its IUPAC name is [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid
PubChem CID44530148
Molecular FormulaC30H32F3N3O6
Molecular Weight587.60 g/mol
Exact Mass587.22
IUPAC Name[1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1NC(=O)OC(COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N3O4.C2HF3O2/c1-33-27-10-6-5-9-26(27)30-28(32)35-25(20-34-24-13-11-23(29)12-14-24)19-31-17-15-22(16-18-31)21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-15,25H,16-20,29H2,1H3,(H,30,32);(H,6,7)
InChIKeyYCLDERRVHVHVSD-UHFFFAOYSA-N
XLogP5.70
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid (CID 44530148) is [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid is COc1ccccc1NC(=O)OC(COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is YCLDERRVHVHVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.C2HF3O2/c1-33-27-10-6-5-9-26(27)30-28(32)35-25(20-34-24-13-11-23(29)12-14-24)19-31-17-15-22(16-18-31)21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-15,25H,16-20,29H2,1H3,(H,30,32);(H,6,7).
What are the key properties of [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid?
[1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 587.60 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl] N-(2-methoxyphenyl)carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).