1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one

C31H18F6N4O3 — CID 172517412

IUPAC1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
SMILESO=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1ccc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)cc1
InChIInChI=1S/C31H18F6N4O3/c32-30(33,34)20-7-19(8-21(9-20)31(35,36)37)23-6-5-18(12-38-23)16-1-3-17(4-2-16)22-10-25(40-14-28(40)43)26(41-15-29(41)44)11-24(22)39-13-27(39)42/h1-12H,13-15H2
InChIKeyPAXSDLJTBDMOOK-UHFFFAOYSA-N
MW608.50 g/mol
LogP6.16
Rot. Bonds6

About 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one

1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one (PubChem CID 172517412) has the molecular formula C31H18F6N4O3 and a molecular weight of 608.50 g/mol. Its IUPAC name is 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
PubChem CID172517412
Molecular FormulaC31H18F6N4O3
Molecular Weight608.50 g/mol
Exact Mass608.13
IUPAC Name1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
SMILESO=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1ccc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)cc1
InChIInChI=1S/C31H18F6N4O3/c32-30(33,34)20-7-19(8-21(9-20)31(35,36)37)23-6-5-18(12-38-23)16-1-3-17(4-2-16)22-10-25(40-14-28(40)43)26(41-15-29(41)44)11-24(22)39-13-27(39)42/h1-12H,13-15H2
InChIKeyPAXSDLJTBDMOOK-UHFFFAOYSA-N
XLogP6.16
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
The IUPAC name of 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one (CID 172517412) is 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one.
What is the SMILES notation for 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
The canonical SMILES for 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one is O=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1ccc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)cc1.
What is the InChIKey of 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
The InChIKey is PAXSDLJTBDMOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6N4O3/c32-30(33,34)20-7-19(8-21(9-20)31(35,36)37)23-6-5-18(12-38-23)16-1-3-17(4-2-16)22-10-25(40-14-28(40)43)26(41-15-29(41)44)11-24(22)39-13-27(39)42/h1-12H,13-15H2.
What are the key properties of 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one has a molecular weight of 608.50 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one is sourced from PubChem (CID 172517412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).