N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine

C28H34F2N4 — CID 58199545

IUPACN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1
InChIInChI=1S/C28H34F2N4/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3/t23-/m1/s1
InChIKeyBNDGDUBJOGRAGV-HSZRJFAPSA-N
MW464.60 g/mol
LogP5.42
Rot. Bonds10

About N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine

N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine (PubChem CID 58199545) has the molecular formula C28H34F2N4 and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine
PubChem CID58199545
Molecular FormulaC28H34F2N4
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1
InChIInChI=1S/C28H34F2N4/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3/t23-/m1/s1
InChIKeyBNDGDUBJOGRAGV-HSZRJFAPSA-N
XLogP5.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine (CID 58199545) is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine is CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.
What is the InChIKey of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine?
The InChIKey is BNDGDUBJOGRAGV-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34F2N4/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3/t23-/m1/s1.
What are the key properties of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine?
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine has a molecular weight of 464.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 58199545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).