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

C20H23F3N4O6 — CID 162804490

IUPAC(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H23F3N4O6/c21-20(22,23)33-12-5-3-11(4-6-12)25-19(32)27-14-8-10(9-15(28)16(14)29)17(30)26-13-2-1-7-24-18(13)31/h3-6,8,13-16,28-29H,1-2,7,9H2,(H,24,31)(H,26,30)(H2,25,27,32)/t13-,14+,15-,16-/m1/s1
InChIKeyREICVVXRWRPVPY-QKPAOTATSA-N
MW472.42 g/mol
LogP0.52
Rot. Bonds5

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

(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 162804490) has the molecular formula C20H23F3N4O6 and a molecular weight of 472.42 g/mol. Its IUPAC name is (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
PubChem CID162804490
Molecular FormulaC20H23F3N4O6
Molecular Weight472.42 g/mol
Exact Mass472.16
IUPAC Name(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H23F3N4O6/c21-20(22,23)33-12-5-3-11(4-6-12)25-19(32)27-14-8-10(9-15(28)16(14)29)17(30)26-13-2-1-7-24-18(13)31/h3-6,8,13-16,28-29H,1-2,7,9H2,(H,24,31)(H,26,30)(H2,25,27,32)/t13-,14+,15-,16-/m1/s1
InChIKeyREICVVXRWRPVPY-QKPAOTATSA-N
XLogP0.52
TPSA149.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 162804490) is (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is REICVVXRWRPVPY-QKPAOTATSA-N. The full InChI is InChI=1S/C20H23F3N4O6/c21-20(22,23)33-12-5-3-11(4-6-12)25-19(32)27-14-8-10(9-15(28)16(14)29)17(30)26-13-2-1-7-24-18(13)31/h3-6,8,13-16,28-29H,1-2,7,9H2,(H,24,31)(H,26,30)(H2,25,27,32)/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 162804490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).