N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H30F3N5O3S — CID 66787679

About N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787679) has the molecular formula C28H30F3N5O3S and a molecular weight of 573.64 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787679
• Molecular Formula: C28H30F3N5O3S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4nccs4)nc3)CC2)C1
• InChI: InChI=1S/C28H30F3N5O3S/c29-28(30,31)19-3-1-2-18(14-19)25(38)34-16-24(37)35-21-8-12-36(17-21)22-6-9-27(39,10-7-22)20-4-5-23(33-15-20)26-32-11-13-40-26/h1-5,11,13-15,21-22,39H,6-10,12,16-17H2,(H,34,38)(H,35,37)/t21-,22?,27?/m1/s1
• InChIKey: JENXGAAEWOFAKP-VEODAXLASA-N
• XLogP: 3.97
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787679) is N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4nccs4)nc3)CC2)C1.

What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JENXGAAEWOFAKP-VEODAXLASA-N. The full InChI is InChI=1S/C28H30F3N5O3S/c29-28(30,31)19-3-1-2-18(14-19)25(38)34-16-24(37)35-21-8-12-36(17-21)22-6-9-27(39,10-7-22)20-4-5-23(33-15-20)26-32-11-13-40-26/h1-5,11,13-15,21-22,39H,6-10,12,16-17H2,(H,34,38)(H,35,37)/t21-,22?,27?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 573.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).