3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine

C22H26F6N4 — CID 58689753

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
SMILESCCN(CC1CCCC1)c1nccnc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26F6N4/c1-2-32(14-15-5-3-4-6-15)20-19(30-7-8-31-20)13-29-12-16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h7-11,15,29H,2-6,12-14H2,1H3
InChIKeyGZNBBMQKXAVNEW-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.82
Rot. Bonds8

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine (PubChem CID 58689753) has the molecular formula C22H26F6N4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
PubChem CID58689753
Molecular FormulaC22H26F6N4
Molecular Weight460.47 g/mol
Exact Mass460.21
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
SMILESCCN(CC1CCCC1)c1nccnc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26F6N4/c1-2-32(14-15-5-3-4-6-15)20-19(30-7-8-31-20)13-29-12-16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h7-11,15,29H,2-6,12-14H2,1H3
InChIKeyGZNBBMQKXAVNEW-UHFFFAOYSA-N
XLogP5.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine (CID 58689753) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine is CCN(CC1CCCC1)c1nccnc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
The InChIKey is GZNBBMQKXAVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4/c1-2-32(14-15-5-3-4-6-15)20-19(30-7-8-31-20)13-29-12-16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h7-11,15,29H,2-6,12-14H2,1H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine has a molecular weight of 460.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine is sourced from PubChem (CID 58689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).