(E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide

C33H38F3N3O4S — CID 69390223

IUPAC(E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide
SMILESC[C@@H]1CC[C@@](CCNC(=O)/C=C/c2ccc(S(=O)(=O)CC3CCCCC3)cc2)(c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)N1
InChIInChI=1S/C33H38F3N3O4S/c1-22-15-16-32(39-22,25-10-13-29-27(19-25)28(33(34,35)36)20-31(41)38-29)17-18-37-30(40)14-9-23-7-11-26(12-8-23)44(42,43)21-24-5-3-2-4-6-24/h7-14,19-20,22,24,39H,2-6,15-18,21H2,1H3,(H,37,40)(H,38,41)/b14-9+/t22-,32-/m1/s1
InChIKeyHQJJWGJICZEPGH-XLARBLGMSA-N
MW629.75 g/mol
LogP6.09
Rot. Bonds9

About (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide

(E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide (PubChem CID 69390223) has the molecular formula C33H38F3N3O4S and a molecular weight of 629.75 g/mol. Its IUPAC name is (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide
PubChem CID69390223
Molecular FormulaC33H38F3N3O4S
Molecular Weight629.75 g/mol
Exact Mass629.25
IUPAC Name(E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide
SMILESC[C@@H]1CC[C@@](CCNC(=O)/C=C/c2ccc(S(=O)(=O)CC3CCCCC3)cc2)(c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)N1
InChIInChI=1S/C33H38F3N3O4S/c1-22-15-16-32(39-22,25-10-13-29-27(19-25)28(33(34,35)36)20-31(41)38-29)17-18-37-30(40)14-9-23-7-11-26(12-8-23)44(42,43)21-24-5-3-2-4-6-24/h7-14,19-20,22,24,39H,2-6,15-18,21H2,1H3,(H,37,40)(H,38,41)/b14-9+/t22-,32-/m1/s1
InChIKeyHQJJWGJICZEPGH-XLARBLGMSA-N
XLogP6.09
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide (CID 69390223) is (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide is C[C@@H]1CC[C@@](CCNC(=O)/C=C/c2ccc(S(=O)(=O)CC3CCCCC3)cc2)(c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)N1.
What is the InChIKey of (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide?
The InChIKey is HQJJWGJICZEPGH-XLARBLGMSA-N. The full InChI is InChI=1S/C33H38F3N3O4S/c1-22-15-16-32(39-22,25-10-13-29-27(19-25)28(33(34,35)36)20-31(41)38-29)17-18-37-30(40)14-9-23-7-11-26(12-8-23)44(42,43)21-24-5-3-2-4-6-24/h7-14,19-20,22,24,39H,2-6,15-18,21H2,1H3,(H,37,40)(H,38,41)/b14-9+/t22-,32-/m1/s1.
What are the key properties of (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide?
(E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide has a molecular weight of 629.75 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclohexylmethylsulfonyl)phenyl]-N-[2-[(2R,5R)-5-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 69390223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).