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

C25H23F3N4O2S — CID 67288781

IUPAC[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N1CC(N[C@H]2CCN(C(=O)c3cscn3)C2)C1
InChIInChI=1S/C25H23F3N4O2S/c26-25(27,28)19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(33)32-12-21(13-32)30-20-9-10-31(11-20)24(34)22-14-35-15-29-22/h1-8,14-15,20-21,30H,9-13H2/t20-/m0/s1
InChIKeyPWBSHXZIVTYWGE-FQEVSTJZSA-N
MW500.55 g/mol
LogP4.16
Rot. Bonds5

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

[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 67288781) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 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]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]phenyl]methanone
PubChem CID67288781
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N1CC(N[C@H]2CCN(C(=O)c3cscn3)C2)C1
InChIInChI=1S/C25H23F3N4O2S/c26-25(27,28)19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(33)32-12-21(13-32)30-20-9-10-31(11-20)24(34)22-14-35-15-29-22/h1-8,14-15,20-21,30H,9-13H2/t20-/m0/s1
InChIKeyPWBSHXZIVTYWGE-FQEVSTJZSA-N
XLogP4.16
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.16
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]methyl]phenyl]methanone
CID 67288177
[(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
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
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-phenyl-1H-indol-6-yl)-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67289595
phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67517513
[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260207
[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperidin-1-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]methanone
CID 56962752
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
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

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]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]phenyl]methanone (CID 67288781) is [3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]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]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]phenyl]methanone is O=C(c1ccc(-c2ccc(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]phenyl]methanone?
The InChIKey is PWBSHXZIVTYWGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c26-25(27,28)19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(33)32-12-21(13-32)30-20-9-10-31(11-20)24(34)22-14-35-15-29-22/h1-8,14-15,20-21,30H,9-13H2/t20-/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]phenyl]methanone?
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 500.55 g/mol, XLogP of 4.16, 5 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]phenyl]methanone is sourced from PubChem (CID 67288781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).