(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole

C23H18F5NS — CID 142128951

IUPAC(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=N[C@@H](C2C=CC(c3ccc(SC(F)(F)F)cc3)=CC2)CC1
InChIInChI=1S/C23H18F5NS/c24-18-2-1-3-19(25)22(18)21-13-12-20(29-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30-23(26,27)28/h1-6,8-11,16,20H,7,12-13H2/t16?,20-/m1/s1
InChIKeyPIEOACARUGGKFO-OTOKDRCRSA-N
MW435.46 g/mol
LogP7.19
Rot. Bonds4

About (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 142128951) has the molecular formula C23H18F5NS and a molecular weight of 435.46 g/mol. Its IUPAC name is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole
PubChem CID142128951
Molecular FormulaC23H18F5NS
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=N[C@@H](C2C=CC(c3ccc(SC(F)(F)F)cc3)=CC2)CC1
InChIInChI=1S/C23H18F5NS/c24-18-2-1-3-19(25)22(18)21-13-12-20(29-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30-23(26,27)28/h1-6,8-11,16,20H,7,12-13H2/t16?,20-/m1/s1
InChIKeyPIEOACARUGGKFO-OTOKDRCRSA-N
XLogP7.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole (CID 142128951) is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole is Fc1cccc(F)c1C1=N[C@@H](C2C=CC(c3ccc(SC(F)(F)F)cc3)=CC2)CC1.
What is the InChIKey of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is PIEOACARUGGKFO-OTOKDRCRSA-N. The full InChI is InChI=1S/C23H18F5NS/c24-18-2-1-3-19(25)22(18)21-13-12-20(29-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30-23(26,27)28/h1-6,8-11,16,20H,7,12-13H2/t16?,20-/m1/s1.
What are the key properties of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole?
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 435.46 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142128951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).