N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H30F3N5O3S — CID 11365166

About N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11365166) has the molecular formula C28H30F3N5O3S and a molecular weight of 573.64 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11365166
• Molecular Formula: C28H30F3N5O3S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4nccs4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H30F3N5O3S/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21?,22-,27?/m0/s1
• InChIKey: PKDSRGCOZODOGW-ZVOVCPRUSA-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-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11365166) is N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4nccs4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is PKDSRGCOZODOGW-ZVOVCPRUSA-N. The full InChI is InChI=1S/C28H30F3N5O3S/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21?,22-,27?/m0/s1.

What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-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-[(3S)-3-[[4-hydroxy-4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11365166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).