3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C30H30F6N6O6S — CID 10327506

IUPAC3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccccc1-c1ccc(C(=O)CN2CCC(N(N)CC(=O)N3CSCC3C#N)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N6O2S.2C2HF3O2/c27-13-21-3-1-2-4-24(21)19-5-7-20(8-6-19)25(33)15-30-11-9-22(10-12-30)32(29)16-26(34)31-18-35-17-23(31)14-28;2*3-2(4,5)1(6)7/h1-8,22-23H,9-12,15-18,29H2;2*(H,6,7)
InChIKeyCIVGVNMNZHNYEM-UHFFFAOYSA-N
MW716.66 g/mol
LogP3.74
Rot. Bonds7

About 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10327506) has the molecular formula C30H30F6N6O6S and a molecular weight of 716.66 g/mol. Its IUPAC name is 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID10327506
Molecular FormulaC30H30F6N6O6S
Molecular Weight716.66 g/mol
Exact Mass716.19
IUPAC Name3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccccc1-c1ccc(C(=O)CN2CCC(N(N)CC(=O)N3CSCC3C#N)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N6O2S.2C2HF3O2/c27-13-21-3-1-2-4-24(21)19-5-7-20(8-6-19)25(33)15-30-11-9-22(10-12-30)32(29)16-26(34)31-18-35-17-23(31)14-28;2*3-2(4,5)1(6)7/h1-8,22-23H,9-12,15-18,29H2;2*(H,6,7)
InChIKeyCIVGVNMNZHNYEM-UHFFFAOYSA-N
XLogP3.74
TPSA192.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.66
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 10327506) is 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccccc1-c1ccc(C(=O)CN2CCC(N(N)CC(=O)N3CSCC3C#N)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CIVGVNMNZHNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S.2C2HF3O2/c27-13-21-3-1-2-4-24(21)19-5-7-20(8-6-19)25(33)15-30-11-9-22(10-12-30)32(29)16-26(34)31-18-35-17-23(31)14-28;2*3-2(4,5)1(6)7/h1-8,22-23H,9-12,15-18,29H2;2*(H,6,7).
What are the key properties of 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 716.66 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10327506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).