(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one

C26H29F3N2O3 — CID 158630327

IUPAC(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(N3CCC(CO)C3)cc2)C1=O
InChIInChI=1S/C26H29F3N2O3/c27-26(28,29)21-5-3-18(4-6-21)14-24(33)15-20-2-1-12-31(25(20)34)23-9-7-22(8-10-23)30-13-11-19(16-30)17-32/h3-10,19-20,32H,1-2,11-17H2/t19?,20-/m0/s1
InChIKeyHZCNORWNQRRVBM-ANYOKISRSA-N
MW474.52 g/mol
LogP4.47
Rot. Bonds7

About (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one

(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one (PubChem CID 158630327) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
PubChem CID158630327
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(N3CCC(CO)C3)cc2)C1=O
InChIInChI=1S/C26H29F3N2O3/c27-26(28,29)21-5-3-18(4-6-21)14-24(33)15-20-2-1-12-31(25(20)34)23-9-7-22(8-10-23)30-13-11-19(16-30)17-32/h3-10,19-20,32H,1-2,11-17H2/t19?,20-/m0/s1
InChIKeyHZCNORWNQRRVBM-ANYOKISRSA-N
XLogP4.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The IUPAC name of (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one (CID 158630327) is (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(N3CCC(CO)C3)cc2)C1=O.
What is the InChIKey of (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The InChIKey is HZCNORWNQRRVBM-ANYOKISRSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c27-26(28,29)21-5-3-18(4-6-21)14-24(33)15-20-2-1-12-31(25(20)34)23-9-7-22(8-10-23)30-13-11-19(16-30)17-32/h3-10,19-20,32H,1-2,11-17H2/t19?,20-/m0/s1.
What are the key properties of (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one has a molecular weight of 474.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one is sourced from PubChem (CID 158630327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).