2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol

C22H21F3N2O2 — CID 118431468

IUPAC2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H21F3N2O2/c1-20(2,3)21(28,17-5-4-12-26-14-17)19-11-8-16(13-27-19)15-6-9-18(10-7-15)29-22(23,24)25/h4-14,28H,1-3H3
InChIKeyASKHJTGCHGKMHN-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.32
Rot. Bonds4

About 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol

2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol (PubChem CID 118431468) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol
PubChem CID118431468
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H21F3N2O2/c1-20(2,3)21(28,17-5-4-12-26-14-17)19-11-8-16(13-27-19)15-6-9-18(10-7-15)29-22(23,24)25/h4-14,28H,1-3H3
InChIKeyASKHJTGCHGKMHN-UHFFFAOYSA-N
XLogP5.32
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol (CID 118431468) is 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol is CC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol?
The InChIKey is ASKHJTGCHGKMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-20(2,3)21(28,17-5-4-12-26-14-17)19-11-8-16(13-27-19)15-6-9-18(10-7-15)29-22(23,24)25/h4-14,28H,1-3H3.
What are the key properties of 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol?
2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol has a molecular weight of 402.42 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 118431468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).