2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C22H26F4N4O2 — CID 118743108

IUPAC2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CN1CCCC2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4.C2HF3O2/c21-18-6-2-1-5-17(18)15-24-12-3-7-20(16-24)8-13-25(14-9-20)19-22-10-4-11-23-19;3-2(4,5)1(6)7/h1-2,4-6,10-11H,3,7-9,12-16H2;(H,6,7)
InChIKeyROEZIHOXLVGZRB-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.13
Rot. Bonds3

About 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743108) has the molecular formula C22H26F4N4O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743108
Molecular FormulaC22H26F4N4O2
Molecular Weight454.47 g/mol
Exact Mass454.20
IUPAC Name2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CN1CCCC2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4.C2HF3O2/c21-18-6-2-1-5-17(18)15-24-12-3-7-20(16-24)8-13-25(14-9-20)19-22-10-4-11-23-19;3-2(4,5)1(6)7/h1-2,4-6,10-11H,3,7-9,12-16H2;(H,6,7)
InChIKeyROEZIHOXLVGZRB-UHFFFAOYSA-N
XLogP4.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 750850
2-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 764708
2-[4-[(3-Fluorophenyl)methyl]-1-piperazinyl]pyrimidine
CID 763417
2-[4-(4-Fluorobenzyl)-1-piperazinyl]pyrimidine
CID 764662
2-[4-[(2,5-Difluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 782050
(3-Fluorophenyl)(2-(pyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233021
[3,5-Bis(trifluoromethyl)phenyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3234319
N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44526761
N-benzyl-5-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44526763
CID 49797232
CID 49797232
(3R,4R)-1-pyrimidin-2-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797233
3-Benzyl-9-(pyrimidine-2-carbonyl)-3,9-diazaspiro[5.5]undecane
CID 52945255

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743108) is 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Fc1ccccc1CN1CCCC2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ROEZIHOXLVGZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4.C2HF3O2/c21-18-6-2-1-5-17(18)15-24-12-3-7-20(16-24)8-13-25(14-9-20)19-22-10-4-11-23-19;3-2(4,5)1(6)7/h1-2,4-6,10-11H,3,7-9,12-16H2;(H,6,7).
What are the key properties of 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).