molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H19F3N2O3 — CID 144960996

IUPACmolecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1C2CC[C@H](O2)[C@H]1c1ccncc1.[H][H]
InChIInChI=1S/C19H17F3N2O3.H2/c20-19(21,22)27-13-3-1-12(2-4-13)24-18(25)17-15-6-5-14(26-15)16(17)11-7-9-23-10-8-11;/h1-4,7-10,14-17H,5-6H2,(H,24,25);1H/t14-,15?,16+,17+;/m0./s1
InChIKeyGBZUDYLMEZRNCU-KGUHFNSXSA-N
MW380.37 g/mol
LogP4.13
Rot. Bonds4

About molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 144960996) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID144960996
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Namemolecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1C2CC[C@H](O2)[C@H]1c1ccncc1.[H][H]
InChIInChI=1S/C19H17F3N2O3.H2/c20-19(21,22)27-13-3-1-12(2-4-13)24-18(25)17-15-6-5-14(26-15)16(17)11-7-9-23-10-8-11;/h1-4,7-10,14-17H,5-6H2,(H,24,25);1H/t14-,15?,16+,17+;/m0./s1
InChIKeyGBZUDYLMEZRNCU-KGUHFNSXSA-N
XLogP4.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510697
N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793439
5-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-3-carboxamide
CID 75975436
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
1-(6-pyridin-4-ylpyridazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 30364763
(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118520326
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121107711
3-[[4-(difluoromethoxy)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6465170
3-amino-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119672844
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490078
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 144960996) is molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1C2CC[C@H](O2)[C@H]1c1ccncc1.[H][H].
What is the InChIKey of molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GBZUDYLMEZRNCU-KGUHFNSXSA-N. The full InChI is InChI=1S/C19H17F3N2O3.H2/c20-19(21,22)27-13-3-1-12(2-4-13)24-18(25)17-15-6-5-14(26-15)16(17)11-7-9-23-10-8-11;/h1-4,7-10,14-17H,5-6H2,(H,24,25);1H/t14-,15?,16+,17+;/m0./s1.
What are the key properties of molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 144960996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).