N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide

C23H23F6N3O4 — CID 175747883

IUPACN-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](C(=O)NC2(COC(F)(F)F)CCC2)OC1)c1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C23H23F6N3O4/c24-22(25,26)14-3-6-16-13(10-14)2-5-17(31-16)19(33)30-15-4-7-18(35-11-15)20(34)32-21(8-1-9-21)12-36-23(27,28)29/h2-3,5-6,10,15,18H,1,4,7-9,11-12H2,(H,30,33)(H,32,34)/t15-,18+/m1/s1
InChIKeyHJGBQCDECOOGMG-QAPCUYQASA-N
MW519.44 g/mol
LogP4.11
Rot. Bonds6

About N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide

N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 175747883) has the molecular formula C23H23F6N3O4 and a molecular weight of 519.44 g/mol. Its IUPAC name is N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID175747883
Molecular FormulaC23H23F6N3O4
Molecular Weight519.44 g/mol
Exact Mass519.16
IUPAC NameN-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](C(=O)NC2(COC(F)(F)F)CCC2)OC1)c1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C23H23F6N3O4/c24-22(25,26)14-3-6-16-13(10-14)2-5-17(31-16)19(33)30-15-4-7-18(35-11-15)20(34)32-21(8-1-9-21)12-36-23(27,28)29/h2-3,5-6,10,15,18H,1,4,7-9,11-12H2,(H,30,33)(H,32,34)/t15-,18+/m1/s1
InChIKeyHJGBQCDECOOGMG-QAPCUYQASA-N
XLogP4.11
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide (CID 175747883) is N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide is O=C(N[C@@H]1CC[C@@H](C(=O)NC2(COC(F)(F)F)CCC2)OC1)c1ccc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is HJGBQCDECOOGMG-QAPCUYQASA-N. The full InChI is InChI=1S/C23H23F6N3O4/c24-22(25,26)14-3-6-16-13(10-14)2-5-17(31-16)19(33)30-15-4-7-18(35-11-15)20(34)32-21(8-1-9-21)12-36-23(27,28)29/h2-3,5-6,10,15,18H,1,4,7-9,11-12H2,(H,30,33)(H,32,34)/t15-,18+/m1/s1.
What are the key properties of N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide?
N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 519.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 175747883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).