1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one

C32H39BrF2N6O2 — CID 166344579

IUPAC1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one
SMILESCCCN(CCC)c1ccc(-c2cn(C3CCN(C4CCN(C(=O)CCc5c(F)cc(Br)cc5F)CC4)C3=O)nn2)cc1
InChIInChI=1S/C32H39BrF2N6O2/c1-3-14-38(15-4-2)24-7-5-22(6-8-24)29-21-41(37-36-29)30-13-18-40(32(30)43)25-11-16-39(17-12-25)31(42)10-9-26-27(34)19-23(33)20-28(26)35/h5-8,19-21,25,30H,3-4,9-18H2,1-2H3
InChIKeyMWEBXHAVCYSEOD-UHFFFAOYSA-N
MW657.60 g/mol
LogP6.01
Rot. Bonds11

About 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one

1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one (PubChem CID 166344579) has the molecular formula C32H39BrF2N6O2 and a molecular weight of 657.60 g/mol. Its IUPAC name is 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one
PubChem CID166344579
Molecular FormulaC32H39BrF2N6O2
Molecular Weight657.60 g/mol
Exact Mass656.23
IUPAC Name1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one
SMILESCCCN(CCC)c1ccc(-c2cn(C3CCN(C4CCN(C(=O)CCc5c(F)cc(Br)cc5F)CC4)C3=O)nn2)cc1
InChIInChI=1S/C32H39BrF2N6O2/c1-3-14-38(15-4-2)24-7-5-22(6-8-24)29-21-41(37-36-29)30-13-18-40(32(30)43)25-11-16-39(17-12-25)31(42)10-9-26-27(34)19-23(33)20-28(26)35/h5-8,19-21,25,30H,3-4,9-18H2,1-2H3
InChIKeyMWEBXHAVCYSEOD-UHFFFAOYSA-N
XLogP6.01
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one (CID 166344579) is 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one is CCCN(CCC)c1ccc(-c2cn(C3CCN(C4CCN(C(=O)CCc5c(F)cc(Br)cc5F)CC4)C3=O)nn2)cc1.
What is the InChIKey of 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one?
The InChIKey is MWEBXHAVCYSEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrF2N6O2/c1-3-14-38(15-4-2)24-7-5-22(6-8-24)29-21-41(37-36-29)30-13-18-40(32(30)43)25-11-16-39(17-12-25)31(42)10-9-26-27(34)19-23(33)20-28(26)35/h5-8,19-21,25,30H,3-4,9-18H2,1-2H3.
What are the key properties of 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one?
1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one has a molecular weight of 657.60 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-bromo-2,6-difluorophenyl)propanoyl]piperidin-4-yl]-3-[4-[4-(dipropylamino)phenyl]triazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166344579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).