4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride

C15H23Cl2F3N4O2 — CID 154885290

IUPAC4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride
SMILESCl.Cl.FC(F)(F)CCc1ccnc(N2CCOC3(CNCCOC3)C2)n1
InChIInChI=1S/C15H21F3N4O2.2ClH/c16-15(17,18)3-1-12-2-4-20-13(21-12)22-6-8-24-14(10-22)9-19-5-7-23-11-14;;/h2,4,19H,1,3,5-11H2;2*1H
InChIKeyRHHSHPUKEIXEKV-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.01
Rot. Bonds3

About 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride

4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride (PubChem CID 154885290) has the molecular formula C15H23Cl2F3N4O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride.

Molecular Properties

Compound Name4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride
PubChem CID154885290
Molecular FormulaC15H23Cl2F3N4O2
Molecular Weight419.28 g/mol
Exact Mass418.12
IUPAC Name4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride
SMILESCl.Cl.FC(F)(F)CCc1ccnc(N2CCOC3(CNCCOC3)C2)n1
InChIInChI=1S/C15H21F3N4O2.2ClH/c16-15(17,18)3-1-12-2-4-20-13(21-12)22-6-8-24-14(10-22)9-19-5-7-23-11-14;;/h2,4,19H,1,3,5-11H2;2*1H
InChIKeyRHHSHPUKEIXEKV-UHFFFAOYSA-N
XLogP2.01
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 95444971
(6S)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97398278
4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56872070
2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 95553696
9-(4-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 71916042
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56865012
6-(4-ethylpyrimidin-2-yl)-1-oxa-6-azaspiro[3.3]heptane
CID 163847477
(3S,4R)-3-methoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-amine
CID 56869576
methyl 2-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)pyrimidine-4-carboxylate
CID 137498664
1-(1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-3-pyridin-3-ylpropan-1-one
CID 56884581
4-[4-(chloromethyl)pyrimidin-2-yl]morpholine
CID 62747047
(3R)-N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 95548875

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride?
The IUPAC name of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride (CID 154885290) is 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride.
What is the SMILES notation for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride?
The canonical SMILES for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride is Cl.Cl.FC(F)(F)CCc1ccnc(N2CCOC3(CNCCOC3)C2)n1.
What is the InChIKey of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride?
The InChIKey is RHHSHPUKEIXEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2.2ClH/c16-15(17,18)3-1-12-2-4-20-13(21-12)22-6-8-24-14(10-22)9-19-5-7-23-11-14;;/h2,4,19H,1,3,5-11H2;2*1H.
What are the key properties of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride?
4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride has a molecular weight of 419.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride is sourced from PubChem (CID 154885290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).