1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

C20H25F3N4O5 — CID 28960541

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]2O)CC1
InChIInChI=1S/C20H25F3N4O5/c21-20(22,23)11-2-1-3-12(8-11)25-19(30)26-14-13-9-31-18(32-13)15(16(14)28)27-6-4-10(5-7-27)17(24)29/h1-3,8,10,13-16,18,28H,4-7,9H2,(H2,24,29)(H2,25,26,30)/t13-,14-,15-,16+,18-/m1/s1
InChIKeyDUINYFCSRAUFDR-MAPUTHEBSA-N
MW458.44 g/mol
LogP0.88
Rot. Bonds4

About 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (PubChem CID 28960541) has the molecular formula C20H25F3N4O5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
PubChem CID28960541
Molecular FormulaC20H25F3N4O5
Molecular Weight458.44 g/mol
Exact Mass458.18
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]2O)CC1
InChIInChI=1S/C20H25F3N4O5/c21-20(22,23)11-2-1-3-12(8-11)25-19(30)26-14-13-9-31-18(32-13)15(16(14)28)27-6-4-10(5-7-27)17(24)29/h1-3,8,10,13-16,18,28H,4-7,9H2,(H2,24,29)(H2,25,26,30)/t13-,14-,15-,16+,18-/m1/s1
InChIKeyDUINYFCSRAUFDR-MAPUTHEBSA-N
XLogP0.88
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (CID 28960541) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]2O)CC1.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The InChIKey is DUINYFCSRAUFDR-MAPUTHEBSA-N. The full InChI is InChI=1S/C20H25F3N4O5/c21-20(22,23)11-2-1-3-12(8-11)25-19(30)26-14-13-9-31-18(32-13)15(16(14)28)27-6-4-10(5-7-27)17(24)29/h1-3,8,10,13-16,18,28H,4-7,9H2,(H2,24,29)(H2,25,26,30)/t13-,14-,15-,16+,18-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 28960541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).