(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide

C29H31F3N6O4S — CID 70329827

IUPAC(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide
SMILESCN(C)c1cccc(C2CCCN2C(=O)[C@H](O)C(O)C(=O)NCc2nc(Cn3c(C(F)(F)F)nc4ccccc43)cs2)c1
InChIInChI=1S/C29H31F3N6O4S/c1-36(2)19-8-5-7-17(13-19)21-11-6-12-37(21)27(42)25(40)24(39)26(41)33-14-23-34-18(16-43-23)15-38-22-10-4-3-9-20(22)35-28(38)29(30,31)32/h3-5,7-10,13,16,21,24-25,39-40H,6,11-12,14-15H2,1-2H3,(H,33,41)/t21?,24?,25-/m1/s1
InChIKeyCVILZIGYOSXNOR-ZZVXHFGESA-N
MW616.67 g/mol
LogP3.33
Rot. Bonds9

About (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide

(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide (PubChem CID 70329827) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide
PubChem CID70329827
Molecular FormulaC29H31F3N6O4S
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Name(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide
SMILESCN(C)c1cccc(C2CCCN2C(=O)[C@H](O)C(O)C(=O)NCc2nc(Cn3c(C(F)(F)F)nc4ccccc43)cs2)c1
InChIInChI=1S/C29H31F3N6O4S/c1-36(2)19-8-5-7-17(13-19)21-11-6-12-37(21)27(42)25(40)24(39)26(41)33-14-23-34-18(16-43-23)15-38-22-10-4-3-9-20(22)35-28(38)29(30,31)32/h3-5,7-10,13,16,21,24-25,39-40H,6,11-12,14-15H2,1-2H3,(H,33,41)/t21?,24?,25-/m1/s1
InChIKeyCVILZIGYOSXNOR-ZZVXHFGESA-N
XLogP3.33
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?
The IUPAC name of (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide (CID 70329827) is (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide.
What is the SMILES notation for (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?
The canonical SMILES for (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide is CN(C)c1cccc(C2CCCN2C(=O)[C@H](O)C(O)C(=O)NCc2nc(Cn3c(C(F)(F)F)nc4ccccc43)cs2)c1.
What is the InChIKey of (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?
The InChIKey is CVILZIGYOSXNOR-ZZVXHFGESA-N. The full InChI is InChI=1S/C29H31F3N6O4S/c1-36(2)19-8-5-7-17(13-19)21-11-6-12-37(21)27(42)25(40)24(39)26(41)33-14-23-34-18(16-43-23)15-38-22-10-4-3-9-20(22)35-28(38)29(30,31)32/h3-5,7-10,13,16,21,24-25,39-40H,6,11-12,14-15H2,1-2H3,(H,33,41)/t21?,24?,25-/m1/s1.
What are the key properties of (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?
(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide has a molecular weight of 616.67 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide is sourced from PubChem (CID 70329827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).