2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid

C28H31F3N4O2S — CID 11555718

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O2S/c29-28(30,31)20-4-3-5-21(16-20)33-27(38)35-14-10-19(11-15-35)25(26(36)37)34-12-8-18(9-13-34)23-17-32-24-7-2-1-6-22(23)24/h1-7,16-19,25,32H,8-15H2,(H,33,38)(H,36,37)
InChIKeyCDGZOXBPHAJUQB-UHFFFAOYSA-N
MW544.64 g/mol
LogP5.93
Rot. Bonds5

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid (PubChem CID 11555718) has the molecular formula C28H31F3N4O2S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid
PubChem CID11555718
Molecular FormulaC28H31F3N4O2S
Molecular Weight544.64 g/mol
Exact Mass544.21
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O2S/c29-28(30,31)20-4-3-5-21(16-20)33-27(38)35-14-10-19(11-15-35)25(26(36)37)34-12-8-18(9-13-34)23-17-32-24-7-2-1-6-22(23)24/h1-7,16-19,25,32H,8-15H2,(H,33,38)(H,36,37)
InChIKeyCDGZOXBPHAJUQB-UHFFFAOYSA-N
XLogP5.93
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid (CID 11555718) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid?
The InChIKey is CDGZOXBPHAJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2S/c29-28(30,31)20-4-3-5-21(16-20)33-27(38)35-14-10-19(11-15-35)25(26(36)37)34-12-8-18(9-13-34)23-17-32-24-7-2-1-6-22(23)24/h1-7,16-19,25,32H,8-15H2,(H,33,38)(H,36,37).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid has a molecular weight of 544.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11555718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).