(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H17F3N2O3 — CID 118510697

IUPAC(1S,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]1[C@H](c2ccncc2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C19H17F3N2O3/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)/t14-,15-,16+,17+/m0/s1
InChIKeyBXBXCPUBIUYTEC-MWDXBVQZSA-N
MW378.35 g/mol
LogP3.88
Rot. Bonds4

About (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510697) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510697
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name(1S,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]1[C@H](c2ccncc2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C19H17F3N2O3/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)/t14-,15-,16+,17+/m0/s1
InChIKeyBXBXCPUBIUYTEC-MWDXBVQZSA-N
XLogP3.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 144960996
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 (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510697) is (1S,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 (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,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]1[C@H](c2ccncc2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BXBXCPUBIUYTEC-MWDXBVQZSA-N. The full InChI is InChI=1S/C19H17F3N2O3/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)/t14-,15-,16+,17+/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).