1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one

C24H22Cl2F4N2O — CID 71816519

IUPAC1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(F)(c2ccc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C24H22Cl2F4N2O/c1-14(2)21(33)32-12-23(27,13-32)16-5-3-15(4-6-16)20-10-22(11-31-20,24(28,29)30)17-7-18(25)9-19(26)8-17/h3-9,14H,10-13H2,1-2H3
InChIKeyMFAOSDKGHPCOPY-UHFFFAOYSA-N
MW501.35 g/mol
LogP6.35
Rot. Bonds4

About 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one

1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 71816519) has the molecular formula C24H22Cl2F4N2O and a molecular weight of 501.35 g/mol. Its IUPAC name is 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
PubChem CID71816519
Molecular FormulaC24H22Cl2F4N2O
Molecular Weight501.35 g/mol
Exact Mass500.10
IUPAC Name1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(F)(c2ccc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C24H22Cl2F4N2O/c1-14(2)21(33)32-12-23(27,13-32)16-5-3-15(4-6-16)20-10-22(11-31-20,24(28,29)30)17-7-18(25)9-19(26)8-17/h3-9,14H,10-13H2,1-2H3
InChIKeyMFAOSDKGHPCOPY-UHFFFAOYSA-N
XLogP6.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.35
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one (CID 71816519) is 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(F)(c2ccc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is MFAOSDKGHPCOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F4N2O/c1-14(2)21(33)32-12-23(27,13-32)16-5-3-15(4-6-16)20-10-22(11-31-20,24(28,29)30)17-7-18(25)9-19(26)8-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 501.35 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71816519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).