(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

C27H26F6N2O3 — CID 118014038

IUPAC(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
SMILESCC(C)Oc1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccn1
InChIInChI=1S/C27H26F6N2O3/c1-17(2)37-24-13-19(10-11-34-24)25(14-18-6-5-7-20(12-18)38-27(31,32)33)16-35(15-23(36)26(28,29)30)22-9-4-3-8-21(22)25/h3-13,17,23,36H,14-16H2,1-2H3/t23-,25?/m1/s1
InChIKeyNTZIMXGJDFIQSC-XQZUBTRRSA-N
MW540.50 g/mol
LogP6.04
Rot. Bonds8

About (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (PubChem CID 118014038) has the molecular formula C27H26F6N2O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
PubChem CID118014038
Molecular FormulaC27H26F6N2O3
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC Name(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
SMILESCC(C)Oc1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccn1
InChIInChI=1S/C27H26F6N2O3/c1-17(2)37-24-13-19(10-11-34-24)25(14-18-6-5-7-20(12-18)38-27(31,32)33)16-35(15-23(36)26(28,29)30)22-9-4-3-8-21(22)25/h3-13,17,23,36H,14-16H2,1-2H3/t23-,25?/m1/s1
InChIKeyNTZIMXGJDFIQSC-XQZUBTRRSA-N
XLogP6.04
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (CID 118014038) is (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is CC(C)Oc1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccn1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
The InChIKey is NTZIMXGJDFIQSC-XQZUBTRRSA-N. The full InChI is InChI=1S/C27H26F6N2O3/c1-17(2)37-24-13-19(10-11-34-24)25(14-18-6-5-7-20(12-18)38-27(31,32)33)16-35(15-23(36)26(28,29)30)22-9-4-3-8-21(22)25/h3-13,17,23,36H,14-16H2,1-2H3/t23-,25?/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol has a molecular weight of 540.50 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is sourced from PubChem (CID 118014038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).