(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C15H20F3N5O — CID 97122145

IUPAC(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2nccc(C(F)(F)F)n2)C[C@]12CCNC(=O)CC2
InChIInChI=1S/C15H20F3N5O/c1-22-8-9-23(10-14(22)4-2-12(24)19-7-5-14)13-20-6-3-11(21-13)15(16,17)18/h3,6H,2,4-5,7-10H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeySUVQELRBWDTABH-AWEZNQCLSA-N
MW343.35 g/mol
LogP1.29
Rot. Bonds1

About (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97122145) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97122145
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2nccc(C(F)(F)F)n2)C[C@]12CCNC(=O)CC2
InChIInChI=1S/C15H20F3N5O/c1-22-8-9-23(10-14(22)4-2-12(24)19-7-5-14)13-20-6-3-11(21-13)15(16,17)18/h3,6H,2,4-5,7-10H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeySUVQELRBWDTABH-AWEZNQCLSA-N
XLogP1.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97122145) is (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(c2nccc(C(F)(F)F)n2)C[C@]12CCNC(=O)CC2.
What is the InChIKey of (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is SUVQELRBWDTABH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-22-8-9-23(10-14(22)4-2-12(24)19-7-5-14)13-20-6-3-11(21-13)15(16,17)18/h3,6H,2,4-5,7-10H2,1H3,(H,19,24)/t14-/m0/s1.
What are the key properties of (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 343.35 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97122145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).