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4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one

C29H36F6N4O2 — CID 158826233

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
SMILESCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3OC)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C29H36F6N4O2/c1-3-6-19-12-15-38(16-13-19)25-18-26(37-27(36-25)29(33,34)35)39-14-5-8-22(39)23(40)9-4-7-20-10-11-21(28(30,31)32)17-24(20)41-2/h10-11,17-19,22H,3-9,12-16H2,1-2H3/t22-/m0/s1
InChIKeyRFALJZPXLIIRPJ-QFIPXVFZSA-N
MW586.62 g/mol
LogP7.10
Rot. Bonds10

About 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one

4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one (PubChem CID 158826233) has the molecular formula C29H36F6N4O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one.

Molecular Properties

Compound Name4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
PubChem CID158826233
Molecular FormulaC29H36F6N4O2
Molecular Weight586.62 g/mol
Exact Mass586.27
IUPAC Name4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
SMILESCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3OC)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C29H36F6N4O2/c1-3-6-19-12-15-38(16-13-19)25-18-26(37-27(36-25)29(33,34)35)39-14-5-8-22(39)23(40)9-4-7-20-10-11-21(28(30,31)32)17-24(20)41-2/h10-11,17-19,22H,3-9,12-16H2,1-2H3/t22-/m0/s1
InChIKeyRFALJZPXLIIRPJ-QFIPXVFZSA-N
XLogP7.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
The IUPAC name of 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one (CID 158826233) is 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one.
What is the SMILES notation for 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
The canonical SMILES for 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one is CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3OC)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
The InChIKey is RFALJZPXLIIRPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36F6N4O2/c1-3-6-19-12-15-38(16-13-19)25-18-26(37-27(36-25)29(33,34)35)39-14-5-8-22(39)23(40)9-4-7-20-10-11-21(28(30,31)32)17-24(20)41-2/h10-11,17-19,22H,3-9,12-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one?
4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one has a molecular weight of 586.62 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one is sourced from PubChem (CID 158826233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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