4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile

C18H24F3N5 — CID 162588175

IUPAC4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(N2CCN(c3ccc(C#N)cc3C(F)(F)F)C[C@H]2C)CCN1
InChIInChI=1S/C18H24F3N5/c1-13-11-25(6-5-23-13)26-8-7-24(12-14(26)2)17-4-3-15(10-22)9-16(17)18(19,20)21/h3-4,9,13-14,23H,5-8,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyLNVFXCISMNNLBL-ZIAGYGMSSA-N
MW367.42 g/mol
LogP2.30
Rot. Bonds2

About 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 162588175) has the molecular formula C18H24F3N5 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID162588175
Molecular FormulaC18H24F3N5
Molecular Weight367.42 g/mol
Exact Mass367.20
IUPAC Name4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(N2CCN(c3ccc(C#N)cc3C(F)(F)F)C[C@H]2C)CCN1
InChIInChI=1S/C18H24F3N5/c1-13-11-25(6-5-23-13)26-8-7-24(12-14(26)2)17-4-3-15(10-22)9-16(17)18(19,20)21/h3-4,9,13-14,23H,5-8,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyLNVFXCISMNNLBL-ZIAGYGMSSA-N
XLogP2.30
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 57418330
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]-2-methylpropanamide
CID 133354616
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328092
3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 129446262
4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328095
(3R)-1-[5-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 107287003

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 162588175) is 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is C[C@@H]1CN(N2CCN(c3ccc(C#N)cc3C(F)(F)F)C[C@H]2C)CCN1.
What is the InChIKey of 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is LNVFXCISMNNLBL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H24F3N5/c1-13-11-25(6-5-23-13)26-8-7-24(12-14(26)2)17-4-3-15(10-22)9-16(17)18(19,20)21/h3-4,9,13-14,23H,5-8,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 367.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162588175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).