N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide

C29H29Cl2F2N3O — CID 142778675

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide
SMILESCN(Cc1cc(F)cc(Cl)c1)C(=O)C1(N2CCN(Cc3cc(F)cc(Cl)c3)CC2)Cc2ccccc2C1
InChIInChI=1S/C29H29Cl2F2N3O/c1-34(18-20-10-24(30)14-26(32)12-20)28(37)29(16-22-4-2-3-5-23(22)17-29)36-8-6-35(7-9-36)19-21-11-25(31)15-27(33)13-21/h2-5,10-15H,6-9,16-19H2,1H3
InChIKeyBUDNUNACKQFERV-UHFFFAOYSA-N
MW544.47 g/mol
LogP5.59
Rot. Bonds6

About N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide (PubChem CID 142778675) has the molecular formula C29H29Cl2F2N3O and a molecular weight of 544.47 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide
PubChem CID142778675
Molecular FormulaC29H29Cl2F2N3O
Molecular Weight544.47 g/mol
Exact Mass543.17
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide
SMILESCN(Cc1cc(F)cc(Cl)c1)C(=O)C1(N2CCN(Cc3cc(F)cc(Cl)c3)CC2)Cc2ccccc2C1
InChIInChI=1S/C29H29Cl2F2N3O/c1-34(18-20-10-24(30)14-26(32)12-20)28(37)29(16-22-4-2-3-5-23(22)17-29)36-8-6-35(7-9-36)19-21-11-25(31)15-27(33)13-21/h2-5,10-15H,6-9,16-19H2,1H3
InChIKeyBUDNUNACKQFERV-UHFFFAOYSA-N
XLogP5.59
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide (CID 142778675) is N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide is CN(Cc1cc(F)cc(Cl)c1)C(=O)C1(N2CCN(Cc3cc(F)cc(Cl)c3)CC2)Cc2ccccc2C1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
The InChIKey is BUDNUNACKQFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F2N3O/c1-34(18-20-10-24(30)14-26(32)12-20)28(37)29(16-22-4-2-3-5-23(22)17-29)36-8-6-35(7-9-36)19-21-11-25(31)15-27(33)13-21/h2-5,10-15H,6-9,16-19H2,1H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 544.47 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 142778675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).