benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate

C39H34N2O3 — CID 20773898

IUPACbenzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESO=C(Nc1ccc(C2=CCN(C(C(=O)OCc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C39H34N2O3/c42-38(36-19-11-10-18-35(36)32-14-6-2-7-15-32)40-34-22-20-30(21-23-34)31-24-26-41(27-25-31)37(33-16-8-3-9-17-33)39(43)44-28-29-12-4-1-5-13-29/h1-24,37H,25-28H2,(H,40,42)
InChIKeyHUINOGLTXLMDNQ-UHFFFAOYSA-N
MW578.71 g/mol
LogP8.18
Rot. Bonds9

About benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate

benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 20773898) has the molecular formula C39H34N2O3 and a molecular weight of 578.71 g/mol. Its IUPAC name is benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate
PubChem CID20773898
Molecular FormulaC39H34N2O3
Molecular Weight578.71 g/mol
Exact Mass578.26
IUPAC Namebenzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESO=C(Nc1ccc(C2=CCN(C(C(=O)OCc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C39H34N2O3/c42-38(36-19-11-10-18-35(36)32-14-6-2-7-15-32)40-34-22-20-30(21-23-34)31-24-26-41(27-25-31)37(33-16-8-3-9-17-33)39(43)44-28-29-12-4-1-5-13-29/h1-24,37H,25-28H2,(H,40,42)
InChIKeyHUINOGLTXLMDNQ-UHFFFAOYSA-N
XLogP8.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
The IUPAC name of benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 20773898) is benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate.
What is the SMILES notation for benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
The canonical SMILES for benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate is O=C(Nc1ccc(C2=CCN(C(C(=O)OCc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
The InChIKey is HUINOGLTXLMDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O3/c42-38(36-19-11-10-18-35(36)32-14-6-2-7-15-32)40-34-22-20-30(21-23-34)31-24-26-41(27-25-31)37(33-16-8-3-9-17-33)39(43)44-28-29-12-4-1-5-13-29/h1-24,37H,25-28H2,(H,40,42).
What are the key properties of benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 578.71 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 20773898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).