2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine

C22H28F4N6 — CID 74767712

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine
SMILESCN(C)CC(c1ccc(C(F)(F)F)c(F)c1)N1CCN(c2ncnc3c2CCCN3)CC1
InChIInChI=1S/C22H28F4N6/c1-30(2)13-19(15-5-6-17(18(23)12-15)22(24,25)26)31-8-10-32(11-9-31)21-16-4-3-7-27-20(16)28-14-29-21/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,27,28,29)
InChIKeyADGNQMNEVYGZMR-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.42
Rot. Bonds5

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine (PubChem CID 74767712) has the molecular formula C22H28F4N6 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine
PubChem CID74767712
Molecular FormulaC22H28F4N6
Molecular Weight452.50 g/mol
Exact Mass452.23
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine
SMILESCN(C)CC(c1ccc(C(F)(F)F)c(F)c1)N1CCN(c2ncnc3c2CCCN3)CC1
InChIInChI=1S/C22H28F4N6/c1-30(2)13-19(15-5-6-17(18(23)12-15)22(24,25)26)31-8-10-32(11-9-31)21-16-4-3-7-27-20(16)28-14-29-21/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,27,28,29)
InChIKeyADGNQMNEVYGZMR-UHFFFAOYSA-N
XLogP3.42
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine (CID 74767712) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine is CN(C)CC(c1ccc(C(F)(F)F)c(F)c1)N1CCN(c2ncnc3c2CCCN3)CC1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine?
The InChIKey is ADGNQMNEVYGZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N6/c1-30(2)13-19(15-5-6-17(18(23)12-15)22(24,25)26)31-8-10-32(11-9-31)21-16-4-3-7-27-20(16)28-14-29-21/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine has a molecular weight of 452.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[4-(5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 74767712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).