2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C70H98FN9O11 — CID 87318978

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3ccc(F)cc3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)cn2)C1
InChIInChI=1S/C27H34FN3O4.C24H37N3O4.C19H27N3O3/c28-21-10-8-19(9-11-21)14-16-35-27-23(26(34)29-22-6-2-1-3-7-22)12-13-24(30-27)31-15-4-5-20(18-31)17-25(32)33;1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29;23-18(24)11-14-5-4-10-22(13-14)17-9-8-15(12-20-17)19(25)21-16-6-2-1-3-7-16/h8-13,20,22H,1-7,14-18H2,(H,29,34)(H,32,33);10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29);8-9,12,14,16H,1-7,10-11,13H2,(H,21,25)(H,23,24)/t20-;18-;14-/m000/s1
InChIKeyIOMBWVVCSVCKPV-SRTWVBLXSA-N
MW1260.60 g/mol
LogP11.69
Rot. Bonds23

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 87318978) has the molecular formula C70H98FN9O11 and a molecular weight of 1260.60 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID87318978
Molecular FormulaC70H98FN9O11
Molecular Weight1260.60 g/mol
Exact Mass1259.74
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3ccc(F)cc3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)cn2)C1
InChIInChI=1S/C27H34FN3O4.C24H37N3O4.C19H27N3O3/c28-21-10-8-19(9-11-21)14-16-35-27-23(26(34)29-22-6-2-1-3-7-22)12-13-24(30-27)31-15-4-5-20(18-31)17-25(32)33;1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29;23-18(24)11-14-5-4-10-22(13-14)17-9-8-15(12-20-17)19(25)21-16-6-2-1-3-7-16/h8-13,20,22H,1-7,14-18H2,(H,29,34)(H,32,33);10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29);8-9,12,14,16H,1-7,10-11,13H2,(H,21,25)(H,23,24)/t20-;18-;14-/m000/s1
InChIKeyIOMBWVVCSVCKPV-SRTWVBLXSA-N
XLogP11.69
TPSA266.05 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.60
LogP ≤ 511.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 87318978) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3ccc(F)cc3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)cn2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is IOMBWVVCSVCKPV-SRTWVBLXSA-N. The full InChI is InChI=1S/C27H34FN3O4.C24H37N3O4.C19H27N3O3/c28-21-10-8-19(9-11-21)14-16-35-27-23(26(34)29-22-6-2-1-3-7-22)12-13-24(30-27)31-15-4-5-20(18-31)17-25(32)33;1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29;23-18(24)11-14-5-4-10-22(13-14)17-9-8-15(12-20-17)19(25)21-16-6-2-1-3-7-16/h8-13,20,22H,1-7,14-18H2,(H,29,34)(H,32,33);10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29);8-9,12,14,16H,1-7,10-11,13H2,(H,21,25)(H,23,24)/t20-;18-;14-/m000/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 1260.60 g/mol, XLogP of 11.69, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87318978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).