N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide

C18H15F3N4O3 — CID 71667231

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)28-12-3-4-15-14(8-12)13(5-6-23-15)17(27)24-10-16(26)25-7-1-2-11(25)9-22/h3-6,8,11H,1-2,7,10H2,(H,24,27)/t11-/m0/s1
InChIKeyVSNIZLIYSJARCU-NSHDSACASA-N
MW392.34 g/mol
LogP2.38
Rot. Bonds4

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide (PubChem CID 71667231) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide
PubChem CID71667231
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)28-12-3-4-15-14(8-12)13(5-6-23-15)17(27)24-10-16(26)25-7-1-2-11(25)9-22/h3-6,8,11H,1-2,7,10H2,(H,24,27)/t11-/m0/s1
InChIKeyVSNIZLIYSJARCU-NSHDSACASA-N
XLogP2.38
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide (CID 71667231) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide?
The InChIKey is VSNIZLIYSJARCU-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)28-12-3-4-15-14(8-12)13(5-6-23-15)17(27)24-10-16(26)25-7-1-2-11(25)9-22/h3-6,8,11H,1-2,7,10H2,(H,24,27)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 71667231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).