(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid

C26H38F3N5O4S — CID 146257468

About (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid

(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid (PubChem CID 146257468) has the molecular formula C26H38F3N5O4S and a molecular weight of 573.68 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid
• PubChem CID: 146257468
• Molecular Formula: C26H38F3N5O4S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.26
• IUPAC Name: (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid
• SMILES: O=C(NCc1cccs1)[C@@H]1CN(C(=O)O)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C26H38F3N5O4S/c27-26(28,29)17-32-10-8-18(9-11-32)22(31-19-5-2-1-3-6-19)24(36)34-13-12-33(25(37)38)16-21(34)23(35)30-15-20-7-4-14-39-20/h4,7,14,18-19,21-22,31H,1-3,5-6,8-13,15-17H2,(H,30,35)(H,37,38)/t21-,22+/m0/s1
• InChIKey: NGEICKDUSORUDX-FCHUYYIVSA-N
• XLogP: 3.12
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid (CID 146257468) is (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid is O=C(NCc1cccs1)[C@@H]1CN(C(=O)O)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid?

The InChIKey is NGEICKDUSORUDX-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H38F3N5O4S/c27-26(28,29)17-32-10-8-18(9-11-32)22(31-19-5-2-1-3-6-19)24(36)34-13-12-33(25(37)38)16-21(34)23(35)30-15-20-7-4-14-39-20/h4,7,14,18-19,21-22,31H,1-3,5-6,8-13,15-17H2,(H,30,35)(H,37,38)/t21-,22+/m0/s1.

What are the key properties of (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid?

(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid has a molecular weight of 573.68 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 146257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).