N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

C20H20F3N5O3 — CID 168909094

IUPACN-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2)n1
InChIInChI=1S/C20H20F3N5O3/c1-12-5-6-28(27-12)11-15-8-14(9-24-15)26-18(29)19-25-10-17(30-19)13-3-2-4-16(7-13)31-20(21,22)23/h2-7,10,14-15,24H,8-9,11H2,1H3,(H,26,29)/t14-,15+/m1/s1
InChIKeyXKQLOYPFXPPWOU-CABCVRRESA-N
MW435.41 g/mol
LogP2.91
Rot. Bonds6

About N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 168909094) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID168909094
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2)n1
InChIInChI=1S/C20H20F3N5O3/c1-12-5-6-28(27-12)11-15-8-14(9-24-15)26-18(29)19-25-10-17(30-19)13-3-2-4-16(7-13)31-20(21,22)23/h2-7,10,14-15,24H,8-9,11H2,1H3,(H,26,29)/t14-,15+/m1/s1
InChIKeyXKQLOYPFXPPWOU-CABCVRRESA-N
XLogP2.91
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 168909094) is N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is Cc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2)n1.
What is the InChIKey of N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is XKQLOYPFXPPWOU-CABCVRRESA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12-5-6-28(27-12)11-15-8-14(9-24-15)26-18(29)19-25-10-17(30-19)13-3-2-4-16(7-13)31-20(21,22)23/h2-7,10,14-15,24H,8-9,11H2,1H3,(H,26,29)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 168909094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).