(1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C20H25F3N4O7 — CID 11882581

About (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

(1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 11882581) has the molecular formula C20H25F3N4O7 and a molecular weight of 490.44 g/mol. Its IUPAC name is (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
• PubChem CID: 11882581
• Molecular Formula: C20H25F3N4O7
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.17
• IUPAC Name: (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1C[C@@](O)(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H25F3N4O7/c21-20(22,23)34-11-5-3-10(4-6-11)25-18(32)27-13-8-19(33,9-14(28)15(13)29)17(31)26-12-2-1-7-24-16(12)30/h3-6,12-15,28-29,33H,1-2,7-9H2,(H,24,30)(H,26,31)(H2,25,27,32)/t12-,13-,14+,15+,19-/m0/s1
• InChIKey: WKOZTKNRMCXRMB-IDJSLIICSA-N
• XLogP: -0.28
• TPSA: 169.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

The IUPAC name of (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 11882581) is (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

What is the SMILES notation for (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

The canonical SMILES for (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1C[C@@](O)(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

The InChIKey is WKOZTKNRMCXRMB-IDJSLIICSA-N. The full InChI is InChI=1S/C20H25F3N4O7/c21-20(22,23)34-11-5-3-10(4-6-11)25-18(32)27-13-8-19(33,9-14(28)15(13)29)17(31)26-12-2-1-7-24-16(12)30/h3-6,12-15,28-29,33H,1-2,7-9H2,(H,24,30)(H,26,31)(H2,25,27,32)/t12-,13-,14+,15+,19-/m0/s1.

What are the key properties of (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

(1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 490.44 g/mol, XLogP of -0.28, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5S)-1,3,4-trihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 11882581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).