N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C33H42ClF3N4O5S — CID 44534519

IUPACN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)c(Cl)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H41ClN4O3S.C2HF3O2/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4;3-2(4,5)1(6)7/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38);(H,6,7)/t24-,26-;/m0./s1
InChIKeyVKJRNMYJZGTSMB-YLQNXEDKSA-N
MW699.24 g/mol
LogP6.05
Rot. Bonds13

About N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44534519) has the molecular formula C33H42ClF3N4O5S and a molecular weight of 699.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44534519
Molecular FormulaC33H42ClF3N4O5S
Molecular Weight699.24 g/mol
Exact Mass698.25
IUPAC NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)c(Cl)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H41ClN4O3S.C2HF3O2/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4;3-2(4,5)1(6)7/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38);(H,6,7)/t24-,26-;/m0./s1
InChIKeyVKJRNMYJZGTSMB-YLQNXEDKSA-N
XLogP6.05
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.24
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44534519) is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)c(Cl)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VKJRNMYJZGTSMB-YLQNXEDKSA-N. The full InChI is InChI=1S/C31H41ClN4O3S.C2HF3O2/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4;3-2(4,5)1(6)7/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38);(H,6,7)/t24-,26-;/m0./s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 699.24 g/mol, XLogP of 6.05, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).