3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

C36H43F6N3O4 — CID 170588650

IUPAC3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
SMILESCOc1ccc(CCN2CCCCC2)cc1-c1cccc2c(CCC(=O)O)cccc12.NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H31NO3.C9H12F6N2O/c1-31-26-13-11-20(15-18-28-16-3-2-4-17-28)19-25(26)24-10-6-8-22-21(12-14-27(29)30)7-5-9-23(22)24;10-8(11,12)5-17-3-1-7(2-4-17,6(16)18)9(13,14)15/h5-11,13,19H,2-4,12,14-18H2,1H3,(H,29,30);1-5H2,(H2,16,18)
InChIKeyOZKSFQYNHGZXHU-UHFFFAOYSA-N
MW695.75 g/mol
LogP7.24
Rot. Bonds10

About 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 170588650) has the molecular formula C36H43F6N3O4 and a molecular weight of 695.75 g/mol. Its IUPAC name is 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
PubChem CID170588650
Molecular FormulaC36H43F6N3O4
Molecular Weight695.75 g/mol
Exact Mass695.32
IUPAC Name3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
SMILESCOc1ccc(CCN2CCCCC2)cc1-c1cccc2c(CCC(=O)O)cccc12.NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H31NO3.C9H12F6N2O/c1-31-26-13-11-20(15-18-28-16-3-2-4-17-28)19-25(26)24-10-6-8-22-21(12-14-27(29)30)7-5-9-23(22)24;10-8(11,12)5-17-3-1-7(2-4-17,6(16)18)9(13,14)15/h5-11,13,19H,2-4,12,14-18H2,1H3,(H,29,30);1-5H2,(H2,16,18)
InChIKeyOZKSFQYNHGZXHU-UHFFFAOYSA-N
XLogP7.24
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
The IUPAC name of 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (CID 170588650) is 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.
What is the SMILES notation for 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
The canonical SMILES for 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is COc1ccc(CCN2CCCCC2)cc1-c1cccc2c(CCC(=O)O)cccc12.NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
The InChIKey is OZKSFQYNHGZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3.C9H12F6N2O/c1-31-26-13-11-20(15-18-28-16-3-2-4-17-28)19-25(26)24-10-6-8-22-21(12-14-27(29)30)7-5-9-23(22)24;10-8(11,12)5-17-3-1-7(2-4-17,6(16)18)9(13,14)15/h5-11,13,19H,2-4,12,14-18H2,1H3,(H,29,30);1-5H2,(H2,16,18).
What are the key properties of 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?
3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 695.75 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 170588650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).