(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H18ClF3N4O3 — CID 163423495

About (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163423495) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163423495
• Molecular Formula: C18H18ClF3N4O3
• Molecular Weight: 430.81 g/mol
• Exact Mass: 430.10
• IUPAC Name: (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1
• InChI: InChI=1S/C18H18ClF3N4O3/c1-7-8(6-26(2)25-7)14-15(12-4-11(27)16(14)29-12)17(28)24-13-3-9(18(20,21)22)10(19)5-23-13/h3,5-6,11-12,14-16,27H,4H2,1-2H3,(H,23,24,28)/t11-,12+,14+,15-,16-/m0/s1
• InChIKey: AKMXFJKYUATXNG-RIMJYPKNSA-N
• XLogP: 2.67
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.81
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163423495) is (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1.

What is the InChIKey of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is AKMXFJKYUATXNG-RIMJYPKNSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-7-8(6-26(2)25-7)14-15(12-4-11(27)16(14)29-12)17(28)24-13-3-9(18(20,21)22)10(19)5-23-13/h3,5-6,11-12,14-16,27H,4H2,1-2H3,(H,23,24,28)/t11-,12+,14+,15-,16-/m0/s1.

What are the key properties of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 430.81 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163423495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).