2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate

C27H29F3NO5P — CID 11613490

IUPAC2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCN1CCC(c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H29F3NO5P/c28-27(29,30)26-18-24(10-11-25(26)23-4-2-1-3-5-23)35-19-20-6-8-21(9-7-20)22-12-14-31(15-13-22)16-17-36-37(32,33)34/h1-11,18,22H,12-17,19H2,(H2,32,33,34)
InChIKeyOZSYYQBUWMQHHI-UHFFFAOYSA-N
MW535.50 g/mol
LogP6.24
Rot. Bonds9

About 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate

2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate (PubChem CID 11613490) has the molecular formula C27H29F3NO5P and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate
PubChem CID11613490
Molecular FormulaC27H29F3NO5P
Molecular Weight535.50 g/mol
Exact Mass535.17
IUPAC Name2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCN1CCC(c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H29F3NO5P/c28-27(29,30)26-18-24(10-11-25(26)23-4-2-1-3-5-23)35-19-20-6-8-21(9-7-20)22-12-14-31(15-13-22)16-17-36-37(32,33)34/h1-11,18,22H,12-17,19H2,(H2,32,33,34)
InChIKeyOZSYYQBUWMQHHI-UHFFFAOYSA-N
XLogP6.24
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate (CID 11613490) is 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate is O=P(O)(O)OCCN1CCC(c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate?
The InChIKey is OZSYYQBUWMQHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3NO5P/c28-27(29,30)26-18-24(10-11-25(26)23-4-2-1-3-5-23)35-19-20-6-8-21(9-7-20)22-12-14-31(15-13-22)16-17-36-37(32,33)34/h1-11,18,22H,12-17,19H2,(H2,32,33,34).
What are the key properties of 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate?
2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate has a molecular weight of 535.50 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 11613490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).