1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine

C23H42F4N6 — CID 140544459

IUPAC1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C23H42F4N6/c1-31(2)14-17-11-16(3-5-20(17)24)22-18(12-29-30-22)15-32-7-9-33(10-8-32)21-6-4-19(13-28-21)23(25,26)27/h16-22,28-30H,3-15H2,1-2H3
InChIKeyWPYYLFSIBGCXTC-UHFFFAOYSA-N
MW478.62 g/mol
LogP1.90
Rot. Bonds6

About 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine

1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine (PubChem CID 140544459) has the molecular formula C23H42F4N6 and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine
PubChem CID140544459
Molecular FormulaC23H42F4N6
Molecular Weight478.62 g/mol
Exact Mass478.34
IUPAC Name1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C23H42F4N6/c1-31(2)14-17-11-16(3-5-20(17)24)22-18(12-29-30-22)15-32-7-9-33(10-8-32)21-6-4-19(13-28-21)23(25,26)27/h16-22,28-30H,3-15H2,1-2H3
InChIKeyWPYYLFSIBGCXTC-UHFFFAOYSA-N
XLogP1.90
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine (CID 140544459) is 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine is CN(C)CC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F.
What is the InChIKey of 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine?
The InChIKey is WPYYLFSIBGCXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42F4N6/c1-31(2)14-17-11-16(3-5-20(17)24)22-18(12-29-30-22)15-32-7-9-33(10-8-32)21-6-4-19(13-28-21)23(25,26)27/h16-22,28-30H,3-15H2,1-2H3.
What are the key properties of 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine?
1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine has a molecular weight of 478.62 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 140544459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).