methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C19H18F3N3O4S — CID 97426880

IUPACmethyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(c3cc(F)c(F)c(F)c3)C2)sc1C(C)C
InChIInChI=1S/C19H18F3N3O4S/c1-8(2)16-15(18(28)29-3)23-19(30-16)24-17(27)9-4-13(26)25(7-9)10-5-11(20)14(22)12(21)6-10/h5-6,8-9H,4,7H2,1-3H3,(H,23,24,27)/t9-/m1/s1
InChIKeyHIANTYCTYQKSNJ-SECBINFHSA-N
MW441.43 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 97426880) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID97426880
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Namemethyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(c3cc(F)c(F)c(F)c3)C2)sc1C(C)C
InChIInChI=1S/C19H18F3N3O4S/c1-8(2)16-15(18(28)29-3)23-19(30-16)24-17(27)9-4-13(26)25(7-9)10-5-11(20)14(22)12(21)6-10/h5-6,8-9H,4,7H2,1-3H3,(H,23,24,27)/t9-/m1/s1
InChIKeyHIANTYCTYQKSNJ-SECBINFHSA-N
XLogP3.46
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[1-(4-fluoro-1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71708577
methyl 2-[[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 95859392
methyl 5-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiadiazole-4-carboxylate
CID 29131913
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627
1-(2,4-difluorophenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 46404177
5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 168697904
1-(3,5-difluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 60564340
1-(4-chlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108787231
propan-2-yl 4-methyl-2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 108793659
(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 51869312
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 97426880) is methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(c3cc(F)c(F)c(F)c3)C2)sc1C(C)C.
What is the InChIKey of methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is HIANTYCTYQKSNJ-SECBINFHSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-8(2)16-15(18(28)29-3)23-19(30-16)24-17(27)9-4-13(26)25(7-9)10-5-11(20)14(22)12(21)6-10/h5-6,8-9H,4,7H2,1-3H3,(H,23,24,27)/t9-/m1/s1.
What are the key properties of methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 441.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97426880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).