(3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid

C33H29F8N3O5S — CID 87424199

IUPAC(3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid
SMILESCC(C)(N[C@@H]1CC(c2cc(F)cc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H21F8N3O2.C7H8O3S/c1-24(2,15-3-8-22(35-13-15)25(29,30)31)36-20-12-21(14-9-16(27)11-17(28)10-14)37(23(20)38)18-4-6-19(7-5-18)39-26(32,33)34;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,13,20-21,36H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/t20-,21?;/m1./s1
InChIKeyDNUHIWBSKDBZEI-RTIDRIBKSA-N
MW731.66 g/mol
LogP7.89
Rot. Bonds7

About (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid

(3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid (PubChem CID 87424199) has the molecular formula C33H29F8N3O5S and a molecular weight of 731.66 g/mol. Its IUPAC name is (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid
PubChem CID87424199
Molecular FormulaC33H29F8N3O5S
Molecular Weight731.66 g/mol
Exact Mass731.17
IUPAC Name(3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid
SMILESCC(C)(N[C@@H]1CC(c2cc(F)cc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H21F8N3O2.C7H8O3S/c1-24(2,15-3-8-22(35-13-15)25(29,30)31)36-20-12-21(14-9-16(27)11-17(28)10-14)37(23(20)38)18-4-6-19(7-5-18)39-26(32,33)34;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,13,20-21,36H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/t20-,21?;/m1./s1
InChIKeyDNUHIWBSKDBZEI-RTIDRIBKSA-N
XLogP7.89
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.66
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid (CID 87424199) is (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid is CC(C)(N[C@@H]1CC(c2cc(F)cc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is DNUHIWBSKDBZEI-RTIDRIBKSA-N. The full InChI is InChI=1S/C26H21F8N3O2.C7H8O3S/c1-24(2,15-3-8-22(35-13-15)25(29,30)31)36-20-12-21(14-9-16(27)11-17(28)10-14)37(23(20)38)18-4-6-19(7-5-18)39-26(32,33)34;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,13,20-21,36H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/t20-,21?;/m1./s1.
What are the key properties of (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid?
(3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 731.66 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87424199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).