N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride

C17H16BrClF6N4 — CID 87637814

IUPACN-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CNC2CCN(c3ncc(Br)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H15BrF6N4.ClH/c18-12-7-26-15(27-8-12)28-4-3-13(9-28)25-6-10-1-2-11(16(19,20)21)5-14(10)17(22,23)24;/h1-2,5,7-8,13,25H,3-4,6,9H2;1H
InChIKeyHUYBAQDSRDEMDO-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.07
Rot. Bonds4

About N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride

N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride (PubChem CID 87637814) has the molecular formula C17H16BrClF6N4 and a molecular weight of 505.69 g/mol. Its IUPAC name is N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
PubChem CID87637814
Molecular FormulaC17H16BrClF6N4
Molecular Weight505.69 g/mol
Exact Mass504.02
IUPAC NameN-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CNC2CCN(c3ncc(Br)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H15BrF6N4.ClH/c18-12-7-26-15(27-8-12)28-4-3-13(9-28)25-6-10-1-2-11(16(19,20)21)5-14(10)17(22,23)24;/h1-2,5,7-8,13,25H,3-4,6,9H2;1H
InChIKeyHUYBAQDSRDEMDO-UHFFFAOYSA-N
XLogP5.07
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride (CID 87637814) is N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride is Cl.FC(F)(F)c1ccc(CNC2CCN(c3ncc(Br)cn3)C2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is HUYBAQDSRDEMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF6N4.ClH/c18-12-7-26-15(27-8-12)28-4-3-13(9-28)25-6-10-1-2-11(16(19,20)21)5-14(10)17(22,23)24;/h1-2,5,7-8,13,25H,3-4,6,9H2;1H.
What are the key properties of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride?
N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 505.69 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 87637814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).