[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C24H23ClF3N3O2S — CID 69027440

IUPAC[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4c(c3C(F)(F)F)CC(Cl)C=C4)C2)C1
InChIInChI=1S/C24H23ClF3N3O2S/c25-15-6-7-19-18(10-15)20(24(26,27)28)21(34-19)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,15-17,29H,8-13H2/t15?,16-/m0/s1
InChIKeyGYISNRSCNIDTTJ-LYKKTTPLSA-N
MW509.98 g/mol
LogP4.27
Rot. Bonds4

About [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 69027440) has the molecular formula C24H23ClF3N3O2S and a molecular weight of 509.98 g/mol. Its IUPAC name is [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID69027440
Molecular FormulaC24H23ClF3N3O2S
Molecular Weight509.98 g/mol
Exact Mass509.12
IUPAC Name[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4c(c3C(F)(F)F)CC(Cl)C=C4)C2)C1
InChIInChI=1S/C24H23ClF3N3O2S/c25-15-6-7-19-18(10-15)20(24(26,27)28)21(34-19)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,15-17,29H,8-13H2/t15?,16-/m0/s1
InChIKeyGYISNRSCNIDTTJ-LYKKTTPLSA-N
XLogP4.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 4175603
N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 16931556
N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 134802942
N-(1-benzoylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 53016415
N-[2-[[(3R)-1-[(5-chloro-2-thienyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508854
[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 56962433
[(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 56962759
[(3S)-3-[[1-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 56963077
[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67288239
[(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67289239
[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67289486
[3-[[1-(3-Chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67517478

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 69027440) is [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4c(c3C(F)(F)F)CC(Cl)C=C4)C2)C1.
What is the InChIKey of [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is GYISNRSCNIDTTJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C24H23ClF3N3O2S/c25-15-6-7-19-18(10-15)20(24(26,27)28)21(34-19)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,15-17,29H,8-13H2/t15?,16-/m0/s1.
What are the key properties of [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 509.98 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 69027440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).