4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile

C29H32F3N5O2 — CID 11092749

IUPAC4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](CCC(F)(F)F)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C29H32F3N5O2/c1-27(34,25-18-35-19-37(25)3)21-10-9-20(17-33)24(16-21)39-23-8-6-7-22(15-23)28(12-13-29(30,31)32)11-4-5-14-36(2)26(28)38/h6-10,15-16,18-19H,4-5,11-14,34H2,1-3H3/t27-,28+/m0/s1
InChIKeyCPCCCCDBCSOFNS-WUFINQPMSA-N
MW539.60 g/mol
LogP5.53
Rot. Bonds7

About 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile

4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile (PubChem CID 11092749) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile
PubChem CID11092749
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile
SMILESCN1CCCC[C@@](CCC(F)(F)F)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
InChIInChI=1S/C29H32F3N5O2/c1-27(34,25-18-35-19-37(25)3)21-10-9-20(17-33)24(16-21)39-23-8-6-7-22(15-23)28(12-13-29(30,31)32)11-4-5-14-36(2)26(28)38/h6-10,15-16,18-19H,4-5,11-14,34H2,1-3H3/t27-,28+/m0/s1
InChIKeyCPCCCCDBCSOFNS-WUFINQPMSA-N
XLogP5.53
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile (CID 11092749) is 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile is CN1CCCC[C@@](CCC(F)(F)F)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O.
What is the InChIKey of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile?
The InChIKey is CPCCCCDBCSOFNS-WUFINQPMSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-27(34,25-18-35-19-37(25)3)21-10-9-20(17-33)24(16-21)39-23-8-6-7-22(15-23)28(12-13-29(30,31)32)11-4-5-14-36(2)26(28)38/h6-10,15-16,18-19H,4-5,11-14,34H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile?
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile has a molecular weight of 539.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)azepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 11092749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).