6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C29H28F3N3O2S — CID 59178516

IUPAC6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H](NCC1CCN(c2cc(C(F)(F)F)c(C(=O)O)cn2)CC1c1ccccc1)c1csc2ccccc12
InChIInChI=1S/C29H28F3N3O2S/c1-18(24-17-38-26-10-6-5-9-21(24)26)33-14-20-11-12-35(16-23(20)19-7-3-2-4-8-19)27-13-25(29(30,31)32)22(15-34-27)28(36)37/h2-10,13,15,17-18,20,23,33H,11-12,14,16H2,1H3,(H,36,37)/t18-,20?,23?/m1/s1
InChIKeyPEJVSCXEDQXRBT-TWEIKEKHSA-N
MW539.62 g/mol
LogP6.97
Rot. Bonds7

About 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59178516) has the molecular formula C29H28F3N3O2S and a molecular weight of 539.62 g/mol. Its IUPAC name is 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59178516
Molecular FormulaC29H28F3N3O2S
Molecular Weight539.62 g/mol
Exact Mass539.19
IUPAC Name6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H](NCC1CCN(c2cc(C(F)(F)F)c(C(=O)O)cn2)CC1c1ccccc1)c1csc2ccccc12
InChIInChI=1S/C29H28F3N3O2S/c1-18(24-17-38-26-10-6-5-9-21(24)26)33-14-20-11-12-35(16-23(20)19-7-3-2-4-8-19)27-13-25(29(30,31)32)22(15-34-27)28(36)37/h2-10,13,15,17-18,20,23,33H,11-12,14,16H2,1H3,(H,36,37)/t18-,20?,23?/m1/s1
InChIKeyPEJVSCXEDQXRBT-TWEIKEKHSA-N
XLogP6.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59178516) is 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@@H](NCC1CCN(c2cc(C(F)(F)F)c(C(=O)O)cn2)CC1c1ccccc1)c1csc2ccccc12.
What is the InChIKey of 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is PEJVSCXEDQXRBT-TWEIKEKHSA-N. The full InChI is InChI=1S/C29H28F3N3O2S/c1-18(24-17-38-26-10-6-5-9-21(24)26)33-14-20-11-12-35(16-23(20)19-7-3-2-4-8-19)27-13-25(29(30,31)32)22(15-34-27)28(36)37/h2-10,13,15,17-18,20,23,33H,11-12,14,16H2,1H3,(H,36,37)/t18-,20?,23?/m1/s1.
What are the key properties of 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 539.62 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59178516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).