1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol

C25H30F3N3O — CID 134329496

IUPAC1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(CC(O)C(F)(F)F)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C25H30F3N3O/c1-15(2)23-20-13-18(17-7-10-31(11-8-17)14-22(32)25(26,27)28)4-5-21(20)30-24(23)19-6-9-29-16(3)12-19/h4-6,9,12-13,15,17,22,30,32H,7-8,10-11,14H2,1-3H3
InChIKeyUPAZVFTVNGNURA-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.76
Rot. Bonds5

About 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol (PubChem CID 134329496) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol
PubChem CID134329496
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(CC(O)C(F)(F)F)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C25H30F3N3O/c1-15(2)23-20-13-18(17-7-10-31(11-8-17)14-22(32)25(26,27)28)4-5-21(20)30-24(23)19-6-9-29-16(3)12-19/h4-6,9,12-13,15,17,22,30,32H,7-8,10-11,14H2,1-3H3
InChIKeyUPAZVFTVNGNURA-UHFFFAOYSA-N
XLogP5.76
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol (CID 134329496) is 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol is Cc1cc(-c2[nH]c3ccc(C4CCN(CC(O)C(F)(F)F)CC4)cc3c2C(C)C)ccn1.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is UPAZVFTVNGNURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-15(2)23-20-13-18(17-7-10-31(11-8-17)14-22(32)25(26,27)28)4-5-21(20)30-24(23)19-6-9-29-16(3)12-19/h4-6,9,12-13,15,17,22,30,32H,7-8,10-11,14H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 445.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 134329496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).