[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate

C25H30ClFN4O3 — CID 90950604

IUPAC[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)ON3CCC(c4ccc(Cl)cc4)CC3)cc2F)C1
InChIInChI=1S/C25H30ClFN4O3/c1-17(32)29(2)22-11-12-30(16-22)24-8-7-21(15-23(24)27)28-25(33)34-31-13-9-19(10-14-31)18-3-5-20(26)6-4-18/h3-8,15,19,22H,9-14,16H2,1-2H3,(H,28,33)
InChIKeyDOFSMFITUCKAHB-UHFFFAOYSA-N
MW488.99 g/mol
LogP4.88
Rot. Bonds5

About [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate

[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate (PubChem CID 90950604) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate
PubChem CID90950604
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC Name[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)ON3CCC(c4ccc(Cl)cc4)CC3)cc2F)C1
InChIInChI=1S/C25H30ClFN4O3/c1-17(32)29(2)22-11-12-30(16-22)24-8-7-21(15-23(24)27)28-25(33)34-31-13-9-19(10-14-31)18-3-5-20(26)6-4-18/h3-8,15,19,22H,9-14,16H2,1-2H3,(H,28,33)
InChIKeyDOFSMFITUCKAHB-UHFFFAOYSA-N
XLogP4.88
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate?
The IUPAC name of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate (CID 90950604) is [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate?
The canonical SMILES for [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate is CC(=O)N(C)C1CCN(c2ccc(NC(=O)ON3CCC(c4ccc(Cl)cc4)CC3)cc2F)C1.
What is the InChIKey of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate?
The InChIKey is DOFSMFITUCKAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O3/c1-17(32)29(2)22-11-12-30(16-22)24-8-7-21(15-23(24)27)28-25(33)34-31-13-9-19(10-14-31)18-3-5-20(26)6-4-18/h3-8,15,19,22H,9-14,16H2,1-2H3,(H,28,33).
What are the key properties of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate?
[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate has a molecular weight of 488.99 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 90950604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).