(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C38H40F3N5O3 — CID 58941107

IUPAC(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@H]1CN(Cc1cccnc1)CC1CCNCC1
InChIInChI=1S/C38H40F3N5O3/c39-38(40,41)31-12-8-27(9-13-31)21-34-37(48)46(25-28-10-14-33(15-11-28)49-32-6-2-1-3-7-32)35(36(47)44-34)26-45(23-29-16-19-42-20-17-29)24-30-5-4-18-43-22-30/h1-15,18,22,29,34-35,42H,16-17,19-21,23-26H2,(H,44,47)/t34-,35-/m0/s1
InChIKeyWFGGSOVMRCKCHW-PXLJZGITSA-N
MW671.76 g/mol
LogP5.83
Rot. Bonds12

About (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 58941107) has the molecular formula C38H40F3N5O3 and a molecular weight of 671.76 g/mol. Its IUPAC name is (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID58941107
Molecular FormulaC38H40F3N5O3
Molecular Weight671.76 g/mol
Exact Mass671.31
IUPAC Name(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@H]1CN(Cc1cccnc1)CC1CCNCC1
InChIInChI=1S/C38H40F3N5O3/c39-38(40,41)31-12-8-27(9-13-31)21-34-37(48)46(25-28-10-14-33(15-11-28)49-32-6-2-1-3-7-32)35(36(47)44-34)26-45(23-29-16-19-42-20-17-29)24-30-5-4-18-43-22-30/h1-15,18,22,29,34-35,42H,16-17,19-21,23-26H2,(H,44,47)/t34-,35-/m0/s1
InChIKeyWFGGSOVMRCKCHW-PXLJZGITSA-N
XLogP5.83
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 58941107) is (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@H]1CN(Cc1cccnc1)CC1CCNCC1.
What is the InChIKey of (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is WFGGSOVMRCKCHW-PXLJZGITSA-N. The full InChI is InChI=1S/C38H40F3N5O3/c39-38(40,41)31-12-8-27(9-13-31)21-34-37(48)46(25-28-10-14-33(15-11-28)49-32-6-2-1-3-7-32)35(36(47)44-34)26-45(23-29-16-19-42-20-17-29)24-30-5-4-18-43-22-30/h1-15,18,22,29,34-35,42H,16-17,19-21,23-26H2,(H,44,47)/t34-,35-/m0/s1.
What are the key properties of (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 671.76 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 58941107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).