(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C30H33Cl2F3N4O4S — CID 160895590

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C1=C(C(=O)N(C)[C@H]2CN(C)C[C@@H]2O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32Cl2N4O2S.C2HF3O2/c1-16(2)23-24(26(36)33(5)21-14-32(4)15-22(21)35)37-27-31-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17;3-2(4,5)1(6)7/h6-13,16,21-22,25,35H,14-15H2,1-5H3;(H,6,7)/t21-,22-,25+,28-;/m0./s1
InChIKeySOVGFMSBHHQAOU-UZFMSRCVSA-N
MW673.59 g/mol
LogP6.00
Rot. Bonds5

About (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid

(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160895590) has the molecular formula C30H33Cl2F3N4O4S and a molecular weight of 673.59 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID160895590
Molecular FormulaC30H33Cl2F3N4O4S
Molecular Weight673.59 g/mol
Exact Mass672.16
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C1=C(C(=O)N(C)[C@H]2CN(C)C[C@@H]2O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32Cl2N4O2S.C2HF3O2/c1-16(2)23-24(26(36)33(5)21-14-32(4)15-22(21)35)37-27-31-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17;3-2(4,5)1(6)7/h6-13,16,21-22,25,35H,14-15H2,1-5H3;(H,6,7)/t21-,22-,25+,28-;/m0./s1
InChIKeySOVGFMSBHHQAOU-UZFMSRCVSA-N
XLogP6.00
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide
CID 44608667
[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 58006930
2-(4-{[(5R*,6S*)-5,6-Bis(4-chlorophenyl)-3-isopropyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}piperazin-1-yl)ethanol
CID 44608507
tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate
CID 163667769
(5R,6S)-5,6-Bis(4-chlorophenyl)-N,3-diisopropyl-6-methyl-N-{2-[methyl(trifluoroacetyl)amino]ethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58006778
(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58006885
(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[2-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007207
[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
CID 58007245
1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
CID 67058271
[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
CID 68804403
[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid
CID 68806227
[(3S,4S)-1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid
CID 90950692

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 160895590) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C1=C(C(=O)N(C)[C@H]2CN(C)C[C@@H]2O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SOVGFMSBHHQAOU-UZFMSRCVSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2S.C2HF3O2/c1-16(2)23-24(26(36)33(5)21-14-32(4)15-22(21)35)37-27-31-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17;3-2(4,5)1(6)7/h6-13,16,21-22,25,35H,14-15H2,1-5H3;(H,6,7)/t21-,22-,25+,28-;/m0./s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.59 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160895590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).