phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

C24H22F3N3O3S — CID 56963595

IUPACphenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3cc4cc(OC(F)(F)F)ccc4s3)C2)C1
InChIInChI=1S/C24H22F3N3O3S/c25-24(26,27)33-19-6-7-20-16(10-19)11-21(34-20)23(32)30-13-18(14-30)28-17-8-9-29(12-17)22(31)15-4-2-1-3-5-15/h1-7,10-11,17-18,28H,8-9,12-14H2/t17-/m0/s1
InChIKeyQCEUMSNWQNNQNG-KRWDZBQOSA-N
MW489.52 g/mol
LogP4.13
Rot. Bonds5

About phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 56963595) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID56963595
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Namephenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3cc4cc(OC(F)(F)F)ccc4s3)C2)C1
InChIInChI=1S/C24H22F3N3O3S/c25-24(26,27)33-19-6-7-20-16(10-19)11-21(34-20)23(32)30-13-18(14-30)28-17-8-9-29(12-17)22(31)15-4-2-1-3-5-15/h1-7,10-11,17-18,28H,8-9,12-14H2/t17-/m0/s1
InChIKeyQCEUMSNWQNNQNG-KRWDZBQOSA-N
XLogP4.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67517513
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 77260274
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 114683536
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 11994539
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418

Frequently Asked Questions

What is the IUPAC name of phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (CID 56963595) is phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3cc4cc(OC(F)(F)F)ccc4s3)C2)C1.
What is the InChIKey of phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is QCEUMSNWQNNQNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c25-24(26,27)33-19-6-7-20-16(10-19)11-21(34-20)23(32)30-13-18(14-30)28-17-8-9-29(12-17)22(31)15-4-2-1-3-5-15/h1-7,10-11,17-18,28H,8-9,12-14H2/t17-/m0/s1.
What are the key properties of phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 489.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56963595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).