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

C18H15ClF6N4O3 — CID 156771616

IUPAC(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)c(C(F)(F)F)n1
InChIInChI=1S/C18H15ClF6N4O3/c1-29-5-6(15(28-29)18(23,24)25)12-13(10-3-9(30)14(12)32-10)16(31)27-11-2-7(17(20,21)22)8(19)4-26-11/h2,4-5,9-10,12-14,30H,3H2,1H3,(H,26,27,31)/t9-,10+,12+,13-,14-/m0/s1
InChIKeyNXLJYICPRAMRQY-MYALOSSISA-N
MW484.78 g/mol
LogP3.38
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156771616) has the molecular formula C18H15ClF6N4O3 and a molecular weight of 484.78 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156771616
Molecular FormulaC18H15ClF6N4O3
Molecular Weight484.78 g/mol
Exact Mass484.07
IUPAC Name(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)c(C(F)(F)F)n1
InChIInChI=1S/C18H15ClF6N4O3/c1-29-5-6(15(28-29)18(23,24)25)12-13(10-3-9(30)14(12)32-10)16(31)27-11-2-7(17(20,21)22)8(19)4-26-11/h2,4-5,9-10,12-14,30H,3H2,1H3,(H,26,27,31)/t9-,10+,12+,13-,14-/m0/s1
InChIKeyNXLJYICPRAMRQY-MYALOSSISA-N
XLogP3.38
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.78
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 156771616) is (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)c(C(F)(F)F)n1.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NXLJYICPRAMRQY-MYALOSSISA-N. The full InChI is InChI=1S/C18H15ClF6N4O3/c1-29-5-6(15(28-29)18(23,24)25)12-13(10-3-9(30)14(12)32-10)16(31)27-11-2-7(17(20,21)22)8(19)4-26-11/h2,4-5,9-10,12-14,30H,3H2,1H3,(H,26,27,31)/t9-,10+,12+,13-,14-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 484.78 g/mol, XLogP of 3.38, 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]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156771616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).