1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol

C28H22F6N2O2 — CID 23506009

IUPAC1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(-c2ncccc2C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C28H22F6N2O2/c29-27(30,31)24-13-6-14-35-26(24)20-8-4-7-19(15-20)17-36(18-25(37)28(32,33)34)21-9-5-12-23(16-21)38-22-10-2-1-3-11-22/h1-16,25,37H,17-18H2
InChIKeyPBVAWTKZBPADBB-UHFFFAOYSA-N
MW532.48 g/mol
LogP7.49
Rot. Bonds8

About 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol (PubChem CID 23506009) has the molecular formula C28H22F6N2O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol
PubChem CID23506009
Molecular FormulaC28H22F6N2O2
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Name1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(-c2ncccc2C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C28H22F6N2O2/c29-27(30,31)24-13-6-14-35-26(24)20-8-4-7-19(15-20)17-36(18-25(37)28(32,33)34)21-9-5-12-23(16-21)38-22-10-2-1-3-11-22/h1-16,25,37H,17-18H2
InChIKeyPBVAWTKZBPADBB-UHFFFAOYSA-N
XLogP7.49
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol (CID 23506009) is 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(-c2ncccc2C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol?
The InChIKey is PBVAWTKZBPADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c29-27(30,31)24-13-6-14-35-26(24)20-8-4-7-19(15-20)17-36(18-25(37)28(32,33)34)21-9-5-12-23(16-21)38-22-10-2-1-3-11-22/h1-16,25,37H,17-18H2.
What are the key properties of 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol has a molecular weight of 532.48 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 23506009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).