2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide

C22H27F3N4O — CID 139506560

IUPAC2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide
SMILESO=C(CNCC1CCNC1)NC/C1=C/C(c2ccc(C(F)(F)F)cc2)=N\C=C/CC1
InChIInChI=1S/C22H27F3N4O/c23-22(24,25)19-6-4-18(5-7-19)20-11-16(3-1-2-9-28-20)14-29-21(30)15-27-13-17-8-10-26-12-17/h2,4-7,9,11,17,26-27H,1,3,8,10,12-15H2,(H,29,30)/b9-2-,16-11+,28-20+
InChIKeySUBXQRMGHLJLSQ-MTPXUYNFSA-N
MW420.48 g/mol
LogP3.04
Rot. Bonds7

About 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide

2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide (PubChem CID 139506560) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide
PubChem CID139506560
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide
SMILESO=C(CNCC1CCNC1)NC/C1=C/C(c2ccc(C(F)(F)F)cc2)=N\C=C/CC1
InChIInChI=1S/C22H27F3N4O/c23-22(24,25)19-6-4-18(5-7-19)20-11-16(3-1-2-9-28-20)14-29-21(30)15-27-13-17-8-10-26-12-17/h2,4-7,9,11,17,26-27H,1,3,8,10,12-15H2,(H,29,30)/b9-2-,16-11+,28-20+
InChIKeySUBXQRMGHLJLSQ-MTPXUYNFSA-N
XLogP3.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide?
The IUPAC name of 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide (CID 139506560) is 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide?
The canonical SMILES for 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide is O=C(CNCC1CCNC1)NC/C1=C/C(c2ccc(C(F)(F)F)cc2)=N\C=C/CC1.
What is the InChIKey of 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide?
The InChIKey is SUBXQRMGHLJLSQ-MTPXUYNFSA-N. The full InChI is InChI=1S/C22H27F3N4O/c23-22(24,25)19-6-4-18(5-7-19)20-11-16(3-1-2-9-28-20)14-29-21(30)15-27-13-17-8-10-26-12-17/h2,4-7,9,11,17,26-27H,1,3,8,10,12-15H2,(H,29,30)/b9-2-,16-11+,28-20+.
What are the key properties of 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide?
2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethylamino)-N-[[(2Z,6E)-8-[4-(trifluoromethyl)phenyl]-4,5-dihydroazocin-6-yl]methyl]acetamide is sourced from PubChem (CID 139506560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).