N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride

C24H27Cl2F6N3O — CID 87733796

IUPACN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
SMILESC[C@H](NC(=O)C1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C24H25F6N3O.2ClH/c1-15(18-10-19(23(25,26)27)12-20(11-18)24(28,29)30)32-21(34)22(33-8-6-31-7-9-33)13-16-4-2-3-5-17(16)14-22;;/h2-5,10-12,15,31H,6-9,13-14H2,1H3,(H,32,34);2*1H/t15-;;/m0../s1
InChIKeyFRUUZQFLEMSNEW-CKUXDGONSA-N
MW558.39 g/mol
LogP5.19
Rot. Bonds4

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

N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride (PubChem CID 87733796) has the molecular formula C24H27Cl2F6N3O and a molecular weight of 558.39 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
PubChem CID87733796
Molecular FormulaC24H27Cl2F6N3O
Molecular Weight558.39 g/mol
Exact Mass557.14
IUPAC NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
SMILESC[C@H](NC(=O)C1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C24H25F6N3O.2ClH/c1-15(18-10-19(23(25,26)27)12-20(11-18)24(28,29)30)32-21(34)22(33-8-6-31-7-9-33)13-16-4-2-3-5-17(16)14-22;;/h2-5,10-12,15,31H,6-9,13-14H2,1H3,(H,32,34);2*1H/t15-;;/m0../s1
InChIKeyFRUUZQFLEMSNEW-CKUXDGONSA-N
XLogP5.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,5-difluorophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 23147687
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 87733801
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
CID 91135831
1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride
CID 87734305
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 154758708
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 87734830
N-methyl-2-piperazin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydroindene-2-carboxamide
CID 23147696
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 69207352
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide
CID 173115710
N-[(4-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 141108971
4-(methoxymethyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120620295
2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54895169

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride (CID 87733796) is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride is C[C@H](NC(=O)C1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The InChIKey is FRUUZQFLEMSNEW-CKUXDGONSA-N. The full InChI is InChI=1S/C24H25F6N3O.2ClH/c1-15(18-10-19(23(25,26)27)12-20(11-18)24(28,29)30)32-21(34)22(33-8-6-31-7-9-33)13-16-4-2-3-5-17(16)14-22;;/h2-5,10-12,15,31H,6-9,13-14H2,1H3,(H,32,34);2*1H/t15-;;/m0../s1.
What are the key properties of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride has a molecular weight of 558.39 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 87733796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).