(2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one

C31H38ClF3N2O3 — CID 134427206

IUPAC(2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
SMILESCC1(C)CCN(C(=O)c2ccc(OCCCCC3CCN(C(=O)[C@H](c4ccccc4)C(F)(F)F)CC3)cc2Cl)C1
InChIInChI=1S/C31H38ClF3N2O3/c1-30(2)15-18-37(21-30)28(38)25-12-11-24(20-26(25)32)40-19-7-6-8-22-13-16-36(17-14-22)29(39)27(31(33,34)35)23-9-4-3-5-10-23/h3-5,9-12,20,22,27H,6-8,13-19,21H2,1-2H3/t27-/m0/s1
InChIKeyIOUZVMHJIBNCCM-MHZLTWQESA-N
MW579.10 g/mol
LogP7.35
Rot. Bonds9

About (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one

(2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one (PubChem CID 134427206) has the molecular formula C31H38ClF3N2O3 and a molecular weight of 579.10 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
PubChem CID134427206
Molecular FormulaC31H38ClF3N2O3
Molecular Weight579.10 g/mol
Exact Mass578.25
IUPAC Name(2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
SMILESCC1(C)CCN(C(=O)c2ccc(OCCCCC3CCN(C(=O)[C@H](c4ccccc4)C(F)(F)F)CC3)cc2Cl)C1
InChIInChI=1S/C31H38ClF3N2O3/c1-30(2)15-18-37(21-30)28(38)25-12-11-24(20-26(25)32)40-19-7-6-8-22-13-16-36(17-14-22)29(39)27(31(33,34)35)23-9-4-3-5-10-23/h3-5,9-12,20,22,27H,6-8,13-19,21H2,1-2H3/t27-/m0/s1
InChIKeyIOUZVMHJIBNCCM-MHZLTWQESA-N
XLogP7.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one (CID 134427206) is (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one is CC1(C)CCN(C(=O)c2ccc(OCCCCC3CCN(C(=O)[C@H](c4ccccc4)C(F)(F)F)CC3)cc2Cl)C1.
What is the InChIKey of (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The InChIKey is IOUZVMHJIBNCCM-MHZLTWQESA-N. The full InChI is InChI=1S/C31H38ClF3N2O3/c1-30(2)15-18-37(21-30)28(38)25-12-11-24(20-26(25)32)40-19-7-6-8-22-13-16-36(17-14-22)29(39)27(31(33,34)35)23-9-4-3-5-10-23/h3-5,9-12,20,22,27H,6-8,13-19,21H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
(2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one has a molecular weight of 579.10 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one is sourced from PubChem (CID 134427206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).