[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate

C29H30ClFN2O3 — CID 71133973

IUPAC[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Cl)cc1)OC1(c2ccccc2)CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C29H30ClFN2O3/c30-25-11-6-23(7-12-25)16-19-32-28(35)36-29(24-4-2-1-3-5-24)17-20-33(21-18-29)27(34)15-10-22-8-13-26(31)14-9-22/h1-9,11-14H,10,15-21H2,(H,32,35)
InChIKeyUNEFYQFGQAGFJY-UHFFFAOYSA-N
MW509.02 g/mol
LogP5.90
Rot. Bonds8

About [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate

[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate (PubChem CID 71133973) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
PubChem CID71133973
Molecular FormulaC29H30ClFN2O3
Molecular Weight509.02 g/mol
Exact Mass508.19
IUPAC Name[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Cl)cc1)OC1(c2ccccc2)CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C29H30ClFN2O3/c30-25-11-6-23(7-12-25)16-19-32-28(35)36-29(24-4-2-1-3-5-24)17-20-33(21-18-29)27(34)15-10-22-8-13-26(31)14-9-22/h1-9,11-14H,10,15-21H2,(H,32,35)
InChIKeyUNEFYQFGQAGFJY-UHFFFAOYSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(4-fluorophenyl)acetyl]-4-phenylpiperidin-4-yl] N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 71133930
[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 71134695
N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide
CID 89308035
(4-chlorophenyl)methyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 23366848
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
CID 132530361
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
4-[(4-fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
4-benzyl-N-[2-(3,4-dichlorophenyl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600576

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate (CID 71133973) is [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate is O=C(NCCc1ccc(Cl)cc1)OC1(c2ccccc2)CCN(C(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is UNEFYQFGQAGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c30-25-11-6-23(7-12-25)16-19-32-28(35)36-29(24-4-2-1-3-5-24)17-20-33(21-18-29)27(34)15-10-22-8-13-26(31)14-9-22/h1-9,11-14H,10,15-21H2,(H,32,35).
What are the key properties of [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate?
[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 509.02 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 71133973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).