[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

C22H26F6NO5PS — CID 18448061

IUPAC[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C22H26F6NO5PS/c1-20(29,13-34-35(31,32)33)9-8-17-6-7-19(36-17)18(30)5-3-2-4-14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h6-7,10-12H,2-5,8-9,13,29H2,1H3,(H2,31,32,33)
InChIKeyOTYAQWBBVXKQGB-UHFFFAOYSA-N
MW561.48 g/mol
LogP6.14
Rot. Bonds12

About [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 18448061) has the molecular formula C22H26F6NO5PS and a molecular weight of 561.48 g/mol. Its IUPAC name is [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID18448061
Molecular FormulaC22H26F6NO5PS
Molecular Weight561.48 g/mol
Exact Mass561.12
IUPAC Name[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C(=O)CCCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C22H26F6NO5PS/c1-20(29,13-34-35(31,32)33)9-8-17-6-7-19(36-17)18(30)5-3-2-4-14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h6-7,10-12H,2-5,8-9,13,29H2,1H3,(H2,31,32,33)
InChIKeyOTYAQWBBVXKQGB-UHFFFAOYSA-N
XLogP6.14
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 18448061) is [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(C(=O)CCCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is OTYAQWBBVXKQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6NO5PS/c1-20(29,13-34-35(31,32)33)9-8-17-6-7-19(36-17)18(30)5-3-2-4-14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h6-7,10-12H,2-5,8-9,13,29H2,1H3,(H2,31,32,33).
What are the key properties of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 561.48 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 18448061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).