[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C24H21ClF3N3O2S — CID 67289486

IUPAC[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(Cl)ccc4c3C(F)(F)F)C2)C1
InChIInChI=1S/C24H21ClF3N3O2S/c25-15-6-7-18-19(10-15)34-21(20(18)24(26,27)28)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,10,16-17,29H,8-9,11-13H2/t16-/m0/s1
InChIKeyUWAOFRWCTFESFR-INIZCTEOSA-N
MW507.97 g/mol
LogP4.90
Rot. Bonds4

About [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 67289486) has the molecular formula C24H21ClF3N3O2S and a molecular weight of 507.97 g/mol. Its IUPAC name is [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID67289486
Molecular FormulaC24H21ClF3N3O2S
Molecular Weight507.97 g/mol
Exact Mass507.10
IUPAC Name[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(Cl)ccc4c3C(F)(F)F)C2)C1
InChIInChI=1S/C24H21ClF3N3O2S/c25-15-6-7-18-19(10-15)34-21(20(18)24(26,27)28)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,10,16-17,29H,8-9,11-13H2/t16-/m0/s1
InChIKeyUWAOFRWCTFESFR-INIZCTEOSA-N
XLogP4.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 67289486) is [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(Cl)ccc4c3C(F)(F)F)C2)C1.
What is the InChIKey of [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is UWAOFRWCTFESFR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2S/c25-15-6-7-18-19(10-15)34-21(20(18)24(26,27)28)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,10,16-17,29H,8-9,11-13H2/t16-/m0/s1.
What are the key properties of [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 507.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-[6-chloro-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67289486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).