(2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid

C27H23F6N3O5S — CID 141296296

About (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid

(2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid (PubChem CID 141296296) has the molecular formula C27H23F6N3O5S and a molecular weight of 615.55 g/mol. Its IUPAC name is (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid
• PubChem CID: 141296296
• Molecular Formula: C27H23F6N3O5S
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.13
• IUPAC Name: (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid
• SMILES: CCC[C@H]1N(C(=O)c2cccnc2C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C27H23F6N3O5S/c1-2-5-19-25(24(39)40,41-15-12-20(42-14-15)27(31,32)33)8-4-11-36(19)23(38)16-6-3-9-35-21(16)22(37)17-13-34-10-7-18(17)26(28,29)30/h3,6-7,9-10,12-14,19H,2,4-5,8,11H2,1H3,(H,39,40)/t19-,25+/m1/s1
• InChIKey: VARHEMKNIGUHPY-CLOONOSVSA-N
• XLogP: 6.11
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid?

The IUPAC name of (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid (CID 141296296) is (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid?

The canonical SMILES for (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid is CCC[C@H]1N(C(=O)c2cccnc2C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)O.

What is the InChIKey of (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid?

The InChIKey is VARHEMKNIGUHPY-CLOONOSVSA-N. The full InChI is InChI=1S/C27H23F6N3O5S/c1-2-5-19-25(24(39)40,41-15-12-20(42-14-15)27(31,32)33)8-4-11-36(19)23(38)16-6-3-9-35-21(16)22(37)17-13-34-10-7-18(17)26(28,29)30/h3,6-7,9-10,12-14,19H,2,4-5,8,11H2,1H3,(H,39,40)/t19-,25+/m1/s1.

What are the key properties of (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid?

(2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid has a molecular weight of 615.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid is sourced from PubChem (CID 141296296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).