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

C30H36ClF3N2O3 — CID 142321114

IUPAC1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
SMILESCC1CCCN1C(=O)c1ccc(OCCCCC2CCN(C(=O)C(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C30H36ClF3N2O3/c1-21-8-7-16-36(21)28(37)25-13-12-24(20-26(25)31)39-19-6-5-9-22-14-17-35(18-15-22)29(38)27(30(32,33)34)23-10-3-2-4-11-23/h2-4,10-13,20-22,27H,5-9,14-19H2,1H3
InChIKeyXPBMFWKCODIXNJ-UHFFFAOYSA-N
MW565.08 g/mol
LogP7.10
Rot. Bonds9

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

1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one (PubChem CID 142321114) has the molecular formula C30H36ClF3N2O3 and a molecular weight of 565.08 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
PubChem CID142321114
Molecular FormulaC30H36ClF3N2O3
Molecular Weight565.08 g/mol
Exact Mass564.24
IUPAC Name1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
SMILESCC1CCCN1C(=O)c1ccc(OCCCCC2CCN(C(=O)C(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C30H36ClF3N2O3/c1-21-8-7-16-36(21)28(37)25-13-12-24(20-26(25)31)39-19-6-5-9-22-14-17-35(18-15-22)29(38)27(30(32,33)34)23-10-3-2-4-11-23/h2-4,10-13,20-22,27H,5-9,14-19H2,1H3
InChIKeyXPBMFWKCODIXNJ-UHFFFAOYSA-N
XLogP7.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.08
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one (CID 142321114) is 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one is CC1CCCN1C(=O)c1ccc(OCCCCC2CCN(C(=O)C(c3ccccc3)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The InChIKey is XPBMFWKCODIXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N2O3/c1-21-8-7-16-36(21)28(37)25-13-12-24(20-26(25)31)39-19-6-5-9-22-14-17-35(18-15-22)29(38)27(30(32,33)34)23-10-3-2-4-11-23/h2-4,10-13,20-22,27H,5-9,14-19H2,1H3.
What are the key properties of 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one has a molecular weight of 565.08 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one is sourced from PubChem (CID 142321114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).