(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C15H21F3N4O2 — CID 95444971

IUPAC(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESFC(F)(F)CCc1ccnc(N2CCO[C@@]3(CNCCOC3)C2)n1
InChIInChI=1S/C15H21F3N4O2/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/t14-/m0/s1
InChIKeyZQCNWBVMNZBICX-AWEZNQCLSA-N
MW346.35 g/mol
LogP1.17
Rot. Bonds3

About (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 95444971) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID95444971
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESFC(F)(F)CCc1ccnc(N2CCO[C@@]3(CNCCOC3)C2)n1
InChIInChI=1S/C15H21F3N4O2/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/t14-/m0/s1
InChIKeyZQCNWBVMNZBICX-AWEZNQCLSA-N
XLogP1.17
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride
CID 154885290
(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 (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 95444971) is (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is FC(F)(F)CCc1ccnc(N2CCO[C@@]3(CNCCOC3)C2)n1.
What is the InChIKey of (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is ZQCNWBVMNZBICX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21F3N4O2/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/t14-/m0/s1.
What are the key properties of (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 346.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 95444971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).