1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine

C24H27F4N3 — CID 90070286

IUPAC1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(F)cc(-c2cncc(C3=CCC(C(F)(F)F)CC3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C24H27F4N3/c1-15-10-17(12-19(25)11-15)22-14-30-13-21(23(22)31-8-6-20(29)7-9-31)16-2-4-18(5-3-16)24(26,27)28/h2,10-14,18,20H,3-9,29H2,1H3
InChIKeyQNZPIVPMJOLRAO-UHFFFAOYSA-N
MW433.49 g/mol
LogP5.87
Rot. Bonds3

About 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine

1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine (PubChem CID 90070286) has the molecular formula C24H27F4N3 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine
PubChem CID90070286
Molecular FormulaC24H27F4N3
Molecular Weight433.49 g/mol
Exact Mass433.21
IUPAC Name1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(F)cc(-c2cncc(C3=CCC(C(F)(F)F)CC3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C24H27F4N3/c1-15-10-17(12-19(25)11-15)22-14-30-13-21(23(22)31-8-6-20(29)7-9-31)16-2-4-18(5-3-16)24(26,27)28/h2,10-14,18,20H,3-9,29H2,1H3
InChIKeyQNZPIVPMJOLRAO-UHFFFAOYSA-N
XLogP5.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine?
The IUPAC name of 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine (CID 90070286) is 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine is Cc1cc(F)cc(-c2cncc(C3=CCC(C(F)(F)F)CC3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine?
The InChIKey is QNZPIVPMJOLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3/c1-15-10-17(12-19(25)11-15)22-14-30-13-21(23(22)31-8-6-20(29)7-9-31)16-2-4-18(5-3-16)24(26,27)28/h2,10-14,18,20H,3-9,29H2,1H3.
What are the key properties of 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine?
1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine has a molecular weight of 433.49 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-5-methylphenyl)-5-[4-(trifluoromethyl)cyclohexen-1-yl]-4-pyridinyl]piperidin-4-amine is sourced from PubChem (CID 90070286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).