[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone

C26H25F3N4O2S — CID 67288177

IUPAC[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone
SMILESO=C(c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CC(N[C@H]2CCN(C(=O)c3cscn3)C2)C1
InChIInChI=1S/C26H25F3N4O2S/c27-26(28,29)20-7-3-18(4-8-20)11-17-1-5-19(6-2-17)24(34)33-13-22(14-33)31-21-9-10-32(12-21)25(35)23-15-36-16-30-23/h1-8,15-16,21-22,31H,9-14H2/t21-/m0/s1
InChIKeyABEBPZJCNRHHQV-NRFANRHFSA-N
MW514.57 g/mol
LogP4.08
Rot. Bonds6

About [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone

[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone (PubChem CID 67288177) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone.

Molecular Properties

Compound Name[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone
PubChem CID67288177
Molecular FormulaC26H25F3N4O2S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone
SMILESO=C(c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CC(N[C@H]2CCN(C(=O)c3cscn3)C2)C1
InChIInChI=1S/C26H25F3N4O2S/c27-26(28,29)20-7-3-18(4-8-20)11-17-1-5-19(6-2-17)24(34)33-13-22(14-33)31-21-9-10-32(12-21)25(35)23-15-36-16-30-23/h1-8,15-16,21-22,31H,9-14H2/t21-/m0/s1
InChIKeyABEBPZJCNRHHQV-NRFANRHFSA-N
XLogP4.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67288781
[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperidin-1-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]methanone
CID 56962752
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
[(3S)-3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67287786
[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67518402
1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134077489
(3-phenyl-1H-indol-6-yl)-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67289595
N-[1-[1-[4-[4-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
CID 56924983
[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67288069
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63263187
[3-methyl-4-(methylamino)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114498148
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone?
The IUPAC name of [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone (CID 67288177) is [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone.
What is the SMILES notation for [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone?
The canonical SMILES for [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone is O=C(c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CC(N[C@H]2CCN(C(=O)c3cscn3)C2)C1.
What is the InChIKey of [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone?
The InChIKey is ABEBPZJCNRHHQV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c27-26(28,29)20-7-3-18(4-8-20)11-17-1-5-19(6-2-17)24(34)33-13-22(14-33)31-21-9-10-32(12-21)25(35)23-15-36-16-30-23/h1-8,15-16,21-22,31H,9-14H2/t21-/m0/s1.
What are the key properties of [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone?
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone has a molecular weight of 514.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone is sourced from PubChem (CID 67288177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).