(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine

C28H40F4N4 — CID 159445315

IUPAC(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
SMILESC[C@@H]1CN(C)CC[C@@H]1NCc1ccc(F)cc1F.C[C@H]1CN(C)CC[C@H]1NCc1ccc(F)cc1F
InChIInChI=1S/2C14H20F2N2/c2*1-10-9-18(2)6-5-14(10)17-8-11-3-4-12(15)7-13(11)16/h2*3-4,7,10,14,17H,5-6,8-9H2,1-2H3/t2*10-,14+/m10/s1
InChIKeyLSROPNSPUWROSV-QIJOQODHSA-N
MW508.65 g/mol
LogP4.79
Rot. Bonds6

About (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine

(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine (PubChem CID 159445315) has the molecular formula C28H40F4N4 and a molecular weight of 508.65 g/mol. Its IUPAC name is (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
PubChem CID159445315
Molecular FormulaC28H40F4N4
Molecular Weight508.65 g/mol
Exact Mass508.32
IUPAC Name(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
SMILESC[C@@H]1CN(C)CC[C@@H]1NCc1ccc(F)cc1F.C[C@H]1CN(C)CC[C@H]1NCc1ccc(F)cc1F
InChIInChI=1S/2C14H20F2N2/c2*1-10-9-18(2)6-5-14(10)17-8-11-3-4-12(15)7-13(11)16/h2*3-4,7,10,14,17H,5-6,8-9H2,1-2H3/t2*10-,14+/m10/s1
InChIKeyLSROPNSPUWROSV-QIJOQODHSA-N
XLogP4.79
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine with MolForge

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 113260030
N-[(2,4-difluorophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63995268
N-[(2,4-difluorophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908869
4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-3-methylbenzamide
CID 114503397
2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 113338430
2-chloro-6-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 115907050
1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093534
N-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115615486
2-tert-butyl-N-[(2,4-difluorophenyl)methyl]cyclohexan-1-amine
CID 43433182
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 114749969
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
CID 114503535
N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 28716417

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine?
The IUPAC name of (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine (CID 159445315) is (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine is C[C@@H]1CN(C)CC[C@@H]1NCc1ccc(F)cc1F.C[C@H]1CN(C)CC[C@H]1NCc1ccc(F)cc1F.
What is the InChIKey of (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine?
The InChIKey is LSROPNSPUWROSV-QIJOQODHSA-N. The full InChI is InChI=1S/2C14H20F2N2/c2*1-10-9-18(2)6-5-14(10)17-8-11-3-4-12(15)7-13(11)16/h2*3-4,7,10,14,17H,5-6,8-9H2,1-2H3/t2*10-,14+/m10/s1.
What are the key properties of (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine?
(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine has a molecular weight of 508.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 159445315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).