3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C32H36F3N5O3 — CID 139375512

IUPAC3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H36F3N5O3/c33-32(34,35)25-10-8-24(9-11-25)27-19-36-15-17-40(27)29(42)38-16-14-31(43,30(20-38)12-4-5-13-30)21-39-22-37-26(18-28(39)41)23-6-2-1-3-7-23/h1-3,6-11,18,22,27,36,43H,4-5,12-17,19-21H2/t27?,31-/m1/s1
InChIKeyCCXULKFIRHAGDI-SLJLDQLWSA-N
MW595.67 g/mol
LogP4.69
Rot. Bonds4

About 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139375512) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139375512
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Name3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H36F3N5O3/c33-32(34,35)25-10-8-24(9-11-25)27-19-36-15-17-40(27)29(42)38-16-14-31(43,30(20-38)12-4-5-13-30)21-39-22-37-26(18-28(39)41)23-6-2-1-3-7-23/h1-3,6-11,18,22,27,36,43H,4-5,12-17,19-21H2/t27?,31-/m1/s1
InChIKeyCCXULKFIRHAGDI-SLJLDQLWSA-N
XLogP4.69
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139375512) is 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is CCXULKFIRHAGDI-SLJLDQLWSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c33-32(34,35)25-10-8-24(9-11-25)27-19-36-15-17-40(27)29(42)38-16-14-31(43,30(20-38)12-4-5-13-30)21-39-22-37-26(18-28(39)41)23-6-2-1-3-7-23/h1-3,6-11,18,22,27,36,43H,4-5,12-17,19-21H2/t27?,31-/m1/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 595.67 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139375512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).