[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone

C27H34F7N3O — CID 52945987

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(C3)CC(C(F)(F)C(F)C(F)(F)F)(C5)C4)CC2)nc1
InChIInChI=1S/C27H34F7N3O/c1-17-2-3-20(36-13-17)14-35-16-25(29)4-6-37(7-5-25)22(38)23-9-18-8-19(10-23)12-24(11-18,15-23)26(30,31)21(28)27(32,33)34/h2-3,13,18-19,21,35H,4-12,14-16H2,1H3
InChIKeyKLRNAVFHYDLHNI-UHFFFAOYSA-N
MW549.58 g/mol
LogP5.93
Rot. Bonds7

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone (PubChem CID 52945987) has the molecular formula C27H34F7N3O and a molecular weight of 549.58 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone
PubChem CID52945987
Molecular FormulaC27H34F7N3O
Molecular Weight549.58 g/mol
Exact Mass549.26
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(C3)CC(C(F)(F)C(F)C(F)(F)F)(C5)C4)CC2)nc1
InChIInChI=1S/C27H34F7N3O/c1-17-2-3-20(36-13-17)14-35-16-25(29)4-6-37(7-5-25)22(38)23-9-18-8-19(10-23)12-24(11-18,15-23)26(30,31)21(28)27(32,33)34/h2-3,13,18-19,21,35H,4-12,14-16H2,1H3
InChIKeyKLRNAVFHYDLHNI-UHFFFAOYSA-N
XLogP5.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone (CID 52945987) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(C3)CC(C(F)(F)C(F)C(F)(F)F)(C5)C4)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone?
The InChIKey is KLRNAVFHYDLHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F7N3O/c1-17-2-3-20(36-13-17)14-35-16-25(29)4-6-37(7-5-25)22(38)23-9-18-8-19(10-23)12-24(11-18,15-23)26(30,31)21(28)27(32,33)34/h2-3,13,18-19,21,35H,4-12,14-16H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone has a molecular weight of 549.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[3-(1,1,2,3,3,3-hexafluoropropyl)-1-adamantyl]methanone is sourced from PubChem (CID 52945987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).