N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide

C25H27F6N3O — CID 87733801

IUPACN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)C1(N2CCNCC2)Cc2ccccc2C1
InChIInChI=1S/C25H27F6N3O/c1-16(19-11-20(24(26,27)28)13-21(12-19)25(29,30)31)33(2)22(35)23(34-9-7-32-8-10-34)14-17-5-3-4-6-18(17)15-23/h3-6,11-13,16,32H,7-10,14-15H2,1-2H3/t16-/m1/s1
InChIKeyXOILXRDZTKXZMW-MRXNPFEDSA-N
MW499.50 g/mol
LogP4.69
Rot. Bonds4

About N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide (PubChem CID 87733801) has the molecular formula C25H27F6N3O and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
PubChem CID87733801
Molecular FormulaC25H27F6N3O
Molecular Weight499.50 g/mol
Exact Mass499.21
IUPAC NameN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)C1(N2CCNCC2)Cc2ccccc2C1
InChIInChI=1S/C25H27F6N3O/c1-16(19-11-20(24(26,27)28)13-21(12-19)25(29,30)31)33(2)22(35)23(34-9-7-32-8-10-34)14-17-5-3-4-6-18(17)15-23/h3-6,11-13,16,32H,7-10,14-15H2,1-2H3/t16-/m1/s1
InChIKeyXOILXRDZTKXZMW-MRXNPFEDSA-N
XLogP4.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide (CID 87733801) is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide is C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)C1(N2CCNCC2)Cc2ccccc2C1.
What is the InChIKey of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
The InChIKey is XOILXRDZTKXZMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27F6N3O/c1-16(19-11-20(24(26,27)28)13-21(12-19)25(29,30)31)33(2)22(35)23(34-9-7-32-8-10-34)14-17-5-3-4-6-18(17)15-23/h3-6,11-13,16,32H,7-10,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 87733801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).