N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide

C31H31Cl2F2N3O3 — CID 67013721

IUPACN-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(c3ccc(F)c(F)c3)C(=O)CO2)CC1
InChIInChI=1S/C31H31Cl2F2N3O3/c1-21(39)36-30(22-5-3-2-4-6-22)11-14-37(15-12-30)16-13-31(23-7-9-25(32)26(33)17-23)20-38(29(40)19-41-31)24-8-10-27(34)28(35)18-24/h2-10,17-18H,11-16,19-20H2,1H3,(H,36,39)
InChIKeyDQPWOCWRYYACTN-UHFFFAOYSA-N
MW602.51 g/mol
LogP6.05
Rot. Bonds7

About N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 67013721) has the molecular formula C31H31Cl2F2N3O3 and a molecular weight of 602.51 g/mol. Its IUPAC name is N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID67013721
Molecular FormulaC31H31Cl2F2N3O3
Molecular Weight602.51 g/mol
Exact Mass601.17
IUPAC NameN-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(c3ccc(F)c(F)c3)C(=O)CO2)CC1
InChIInChI=1S/C31H31Cl2F2N3O3/c1-21(39)36-30(22-5-3-2-4-6-22)11-14-37(15-12-30)16-13-31(23-7-9-25(32)26(33)17-23)20-38(29(40)19-41-31)24-8-10-27(34)28(35)18-24/h2-10,17-18H,11-16,19-20H2,1H3,(H,36,39)
InChIKeyDQPWOCWRYYACTN-UHFFFAOYSA-N
XLogP6.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide (CID 67013721) is N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(c3ccc(F)c(F)c3)C(=O)CO2)CC1.
What is the InChIKey of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is DQPWOCWRYYACTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F2N3O3/c1-21(39)36-30(22-5-3-2-4-6-22)11-14-37(15-12-30)16-13-31(23-7-9-25(32)26(33)17-23)20-38(29(40)19-41-31)24-8-10-27(34)28(35)18-24/h2-10,17-18H,11-16,19-20H2,1H3,(H,36,39).
What are the key properties of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 602.51 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(3,4-dichlorophenyl)-4-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 67013721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).