N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide

C20H26F3N3O2 — CID 128893830

IUPACN-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESCn1cc([C@@H]2OCC[C@H]2NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)cn1
InChIInChI=1S/C20H26F3N3O2/c1-26-10-14(9-24-26)16-15(2-3-28-16)25-17(27)18-5-12-4-13(6-18)8-19(7-12,11-18)20(21,22)23/h9-10,12-13,15-16H,2-8,11H2,1H3,(H,25,27)/t12?,13?,15-,16+,18?,19?/m1/s1
InChIKeyUASVVWNHUMUUKO-VSCOVMQYSA-N
MW397.44 g/mol
LogP3.52
Rot. Bonds3

About N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide

N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide (PubChem CID 128893830) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
PubChem CID128893830
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC NameN-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESCn1cc([C@@H]2OCC[C@H]2NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)cn1
InChIInChI=1S/C20H26F3N3O2/c1-26-10-14(9-24-26)16-15(2-3-28-16)25-17(27)18-5-12-4-13(6-18)8-19(7-12,11-18)20(21,22)23/h9-10,12-13,15-16H,2-8,11H2,1H3,(H,25,27)/t12?,13?,15-,16+,18?,19?/m1/s1
InChIKeyUASVVWNHUMUUKO-VSCOVMQYSA-N
XLogP3.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
The IUPAC name of N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide (CID 128893830) is N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide is Cn1cc([C@@H]2OCC[C@H]2NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)cn1.
What is the InChIKey of N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
The InChIKey is UASVVWNHUMUUKO-VSCOVMQYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-26-10-14(9-24-26)16-15(2-3-28-16)25-17(27)18-5-12-4-13(6-18)8-19(7-12,11-18)20(21,22)23/h9-10,12-13,15-16H,2-8,11H2,1H3,(H,25,27)/t12?,13?,15-,16+,18?,19?/m1/s1.
What are the key properties of N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide is sourced from PubChem (CID 128893830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).