1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine

C19H30FN3 — CID 124885148

IUPAC1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine
SMILESCc1ccc(F)cc1CN1CC[C@@H](N2CCN(C)CC2)[C@H](C)C1
InChIInChI=1S/C19H30FN3/c1-15-4-5-18(20)12-17(15)14-22-7-6-19(16(2)13-22)23-10-8-21(3)9-11-23/h4-5,12,16,19H,6-11,13-14H2,1-3H3/t16-,19-/m1/s1
InChIKeyHDTUJELYLUPJEM-VQIMIIECSA-N
MW319.47 g/mol
LogP2.59
Rot. Bonds3

About 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine

1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine (PubChem CID 124885148) has the molecular formula C19H30FN3 and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine
PubChem CID124885148
Molecular FormulaC19H30FN3
Molecular Weight319.47 g/mol
Exact Mass319.24
IUPAC Name1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine
SMILESCc1ccc(F)cc1CN1CC[C@@H](N2CCN(C)CC2)[C@H](C)C1
InChIInChI=1S/C19H30FN3/c1-15-4-5-18(20)12-17(15)14-22-7-6-19(16(2)13-22)23-10-8-21(3)9-11-23/h4-5,12,16,19H,6-11,13-14H2,1-3H3/t16-,19-/m1/s1
InChIKeyHDTUJELYLUPJEM-VQIMIIECSA-N
XLogP2.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine
CID 124885142
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 24904987
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
4-(1-chloroethyl)-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
CID 106838045
[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 115970131
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681427
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
(NE)-N-[1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 105371892
3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 105375757
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
1-[(5-fluoro-2-methylphenyl)methyl]-5-methylpiperidin-3-amine
CID 105372590
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine (CID 124885148) is 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine is Cc1ccc(F)cc1CN1CC[C@@H](N2CCN(C)CC2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine?
The InChIKey is HDTUJELYLUPJEM-VQIMIIECSA-N. The full InChI is InChI=1S/C19H30FN3/c1-15-4-5-18(20)12-17(15)14-22-7-6-19(16(2)13-22)23-10-8-21(3)9-11-23/h4-5,12,16,19H,6-11,13-14H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine?
1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine has a molecular weight of 319.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 124885148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).