4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile

C27H30F2N4 — CID 171831675

IUPAC4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CC34C[C@@H]5C[C@H](N)[C@H](C3)N54)ccc2N2CCC(CF)CC2)cc1F
InChIInChI=1S/C27H30F2N4/c28-15-17-5-7-32(8-6-17)25-4-1-18(9-22(25)19-2-3-20(16-30)23(29)10-19)12-27-13-21-11-24(31)26(14-27)33(21)27/h1-4,9-10,17,21,24,26H,5-8,11-15,31H2/t21-,24-,26-,27?/m0/s1
InChIKeyAYIFCHWTAJCRPS-GIHDMMBKSA-N
MW448.56 g/mol
LogP4.41
Rot. Bonds5

About 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile

4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 171831675) has the molecular formula C27H30F2N4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
PubChem CID171831675
Molecular FormulaC27H30F2N4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CC34C[C@@H]5C[C@H](N)[C@H](C3)N54)ccc2N2CCC(CF)CC2)cc1F
InChIInChI=1S/C27H30F2N4/c28-15-17-5-7-32(8-6-17)25-4-1-18(9-22(25)19-2-3-20(16-30)23(29)10-19)12-27-13-21-11-24(31)26(14-27)33(21)27/h1-4,9-10,17,21,24,26H,5-8,11-15,31H2/t21-,24-,26-,27?/m0/s1
InChIKeyAYIFCHWTAJCRPS-GIHDMMBKSA-N
XLogP4.41
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile (CID 171831675) is 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(CC34C[C@@H]5C[C@H](N)[C@H](C3)N54)ccc2N2CCC(CF)CC2)cc1F.
What is the InChIKey of 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is AYIFCHWTAJCRPS-GIHDMMBKSA-N. The full InChI is InChI=1S/C27H30F2N4/c28-15-17-5-7-32(8-6-17)25-4-1-18(9-22(25)19-2-3-20(16-30)23(29)10-19)12-27-13-21-11-24(31)26(14-27)33(21)27/h1-4,9-10,17,21,24,26H,5-8,11-15,31H2/t21-,24-,26-,27?/m0/s1.
What are the key properties of 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 448.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171831675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).