1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol

C30H34F3N3O — CID 160540351

IUPAC1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cc(CN2C3CCC2CN(Cc2ccc(-c4ccc(C(C)(O)C(F)(F)F)cc4)c(C)c2)C3)ccn1
InChIInChI=1S/C30H34F3N3O/c1-20-14-22(4-11-28(20)24-5-7-25(8-6-24)29(3,37)30(31,32)33)16-35-18-26-9-10-27(19-35)36(26)17-23-12-13-34-21(2)15-23/h4-8,11-15,26-27,37H,9-10,16-19H2,1-3H3
InChIKeyQWRXCSWEQUUWNB-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.98
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 160540351) has the molecular formula C30H34F3N3O and a molecular weight of 509.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID160540351
Molecular FormulaC30H34F3N3O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cc(CN2C3CCC2CN(Cc2ccc(-c4ccc(C(C)(O)C(F)(F)F)cc4)c(C)c2)C3)ccn1
InChIInChI=1S/C30H34F3N3O/c1-20-14-22(4-11-28(20)24-5-7-25(8-6-24)29(3,37)30(31,32)33)16-35-18-26-9-10-27(19-35)36(26)17-23-12-13-34-21(2)15-23/h4-8,11-15,26-27,37H,9-10,16-19H2,1-3H3
InChIKeyQWRXCSWEQUUWNB-UHFFFAOYSA-N
XLogP5.98
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

SR2211
CID 51035449
1,1,1,3,3,3-Hexafluoro-2-(2-methyl-4'-((4-(pyridin-4-ylmethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 51035446
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 71470550
1,1,1,3,3,3-Hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71470724
1-(1-Phenyl-1H-pyrrol-3-ylmethyl)-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 10597114
4-Phenyl-1-(phenyl(pyridin-2-yl)methyl)piperidin-4-ol
CID 44426822
(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70683409
4-Phenyl-1-[(pyridin-4-YL)methyl]-3-(pyrrolidin-1-YL)piperidin-4-OL
CID 91653988
2-(2-Methylpyridin-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492518
4-(6-Methylpyridin-3-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492799
Ethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465472
ethyl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465491

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol (CID 160540351) is 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol is Cc1cc(CN2C3CCC2CN(Cc2ccc(-c4ccc(C(C)(O)C(F)(F)F)cc4)c(C)c2)C3)ccn1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is QWRXCSWEQUUWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O/c1-20-14-22(4-11-28(20)24-5-7-25(8-6-24)29(3,37)30(31,32)33)16-35-18-26-9-10-27(19-35)36(26)17-23-12-13-34-21(2)15-23/h4-8,11-15,26-27,37H,9-10,16-19H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 509.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 160540351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).