[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C34H37F3N2O3 — CID 98285012

IUPAC[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccccc1C1CCN(Cc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)CC1
InChIInChI=1S/C34H37F3N2O3/c1-41-32-8-3-2-7-31(32)24-15-17-38(18-16-24)22-23-9-11-25(12-10-23)33(40)39-27-13-14-28(39)21-30(20-27)42-29-6-4-5-26(19-29)34(35,36)37/h2-12,19,24,27-28,30H,13-18,20-22H2,1H3/t27-,28-/m0/s1
InChIKeyRIFNJUVAGRVGQD-NSOVKSMOSA-N
MW578.68 g/mol
LogP7.31
Rot. Bonds7

About [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98285012) has the molecular formula C34H37F3N2O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98285012
Molecular FormulaC34H37F3N2O3
Molecular Weight578.68 g/mol
Exact Mass578.28
IUPAC Name[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccccc1C1CCN(Cc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)CC1
InChIInChI=1S/C34H37F3N2O3/c1-41-32-8-3-2-7-31(32)24-15-17-38(18-16-24)22-23-9-11-25(12-10-23)33(40)39-27-13-14-28(39)21-30(20-27)42-29-6-4-5-26(19-29)34(35,36)37/h2-12,19,24,27-28,30H,13-18,20-22H2,1H3/t27-,28-/m0/s1
InChIKeyRIFNJUVAGRVGQD-NSOVKSMOSA-N
XLogP7.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98285012) is [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ccccc1C1CCN(Cc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)CC1.
What is the InChIKey of [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is RIFNJUVAGRVGQD-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H37F3N2O3/c1-41-32-8-3-2-7-31(32)24-15-17-38(18-16-24)22-23-9-11-25(12-10-23)33(40)39-27-13-14-28(39)21-30(20-27)42-29-6-4-5-26(19-29)34(35,36)37/h2-12,19,24,27-28,30H,13-18,20-22H2,1H3/t27-,28-/m0/s1.
What are the key properties of [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 578.68 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98285012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).