2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

C56H62F6N8O7S — CID 159695190

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(C1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O4.C28H31F3N4O3S/c2*29-28(30,31)39-21-7-5-20(6-8-21)33-27(38)35-15-11-19(12-16-35)25(26(36)37)34-13-9-18(10-14-34)23-17-32-24-4-2-1-3-22(23)24/h2*1-8,17-19,25,32H,9-16H2,(H,33,38)(H,36,37)
InChIKeyMWXLHJNLSBVOBF-UHFFFAOYSA-N
MW1105.22 g/mol
LogP12.00
Rot. Bonds12

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 159695190) has the molecular formula C56H62F6N8O7S and a molecular weight of 1105.22 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID159695190
Molecular FormulaC56H62F6N8O7S
Molecular Weight1105.22 g/mol
Exact Mass1104.44
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(C1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O4.C28H31F3N4O3S/c2*29-28(30,31)39-21-7-5-20(6-8-21)33-27(38)35-15-11-19(12-16-35)25(26(36)37)34-13-9-18(10-14-34)23-17-32-24-4-2-1-3-22(23)24/h2*1-8,17-19,25,32H,9-16H2,(H,33,38)(H,36,37)
InChIKeyMWXLHJNLSBVOBF-UHFFFAOYSA-N
XLogP12.00
TPSA186.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.22
LogP ≤ 512.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-(1-((4-(trifluoromethoxy)phenyl)carbamoyl)piperidin-4-yl)-2-(4-(1H-indol-3-yl)piperidin-1-yl)acetic acid
CID 11562947
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-[3-(trifluoromethyl)benzoyl]carbamimidoyl]piperidin-4-yl]acetic acid
CID 157523734
2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 160433391
2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 162223098
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 58617671
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 157289154
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide;2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 157329870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 159695190) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(C1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is MWXLHJNLSBVOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4.C28H31F3N4O3S/c2*29-28(30,31)39-21-7-5-20(6-8-21)33-27(38)35-15-11-19(12-16-35)25(26(36)37)34-13-9-18(10-14-34)23-17-32-24-4-2-1-3-22(23)24/h2*1-8,17-19,25,32H,9-16H2,(H,33,38)(H,36,37).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 1105.22 g/mol, XLogP of 12.00, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 159695190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).