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

C29H33F3N4O3 — CID 11519540

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O3/c1-18-6-7-21(16-24(18)29(30,31)32)34-28(39)36-14-10-20(11-15-36)26(27(37)38)35-12-8-19(9-13-35)23-17-33-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26,33H,8-15H2,1H3,(H,34,39)(H,37,38)
InChIKeyFLNHNQIUCVFJSN-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.07
Rot. Bonds5

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

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 11519540) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID11519540
Molecular FormulaC29H33F3N4O3
Molecular Weight542.60 g/mol
Exact Mass542.25
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O3/c1-18-6-7-21(16-24(18)29(30,31)32)34-28(39)36-14-10-20(11-15-36)26(27(37)38)35-12-8-19(9-13-35)23-17-33-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26,33H,8-15H2,1H3,(H,34,39)(H,37,38)
InChIKeyFLNHNQIUCVFJSN-UHFFFAOYSA-N
XLogP6.07
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 11519540) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)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-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is FLNHNQIUCVFJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-18-6-7-21(16-24(18)29(30,31)32)34-28(39)36-14-10-20(11-15-36)26(27(37)38)35-12-8-19(9-13-35)23-17-33-25-5-3-2-4-22(23)25/h2-7,16-17,19-20,26,33H,8-15H2,1H3,(H,34,39)(H,37,38).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 542.60 g/mol, XLogP of 6.07, 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-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11519540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).