8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide

C23H21F4N3O4 — CID 53307455

IUPAC8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(OCC(F)(F)F)nc2)c2cccc(F)c2n1
InChIInChI=1S/C23H21F4N3O4/c24-16-3-1-2-15-14(8-13-4-5-20(28-10-13)34-12-23(25,26)27)9-18(29-21(15)16)22(32)30-17-6-7-33-11-19(17)31/h1-5,9-10,17,19,31H,6-8,11-12H2,(H,30,32)/t17-,19-/m0/s1
InChIKeyVWJZHCNSWKKBEG-HKUYNNGSSA-N
MW479.43 g/mol
LogP3.18
Rot. Bonds6

About 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide

8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide (PubChem CID 53307455) has the molecular formula C23H21F4N3O4 and a molecular weight of 479.43 g/mol. Its IUPAC name is 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
PubChem CID53307455
Molecular FormulaC23H21F4N3O4
Molecular Weight479.43 g/mol
Exact Mass479.15
IUPAC Name8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(OCC(F)(F)F)nc2)c2cccc(F)c2n1
InChIInChI=1S/C23H21F4N3O4/c24-16-3-1-2-15-14(8-13-4-5-20(28-10-13)34-12-23(25,26)27)9-18(29-21(15)16)22(32)30-17-6-7-33-11-19(17)31/h1-5,9-10,17,19,31H,6-8,11-12H2,(H,30,32)/t17-,19-/m0/s1
InChIKeyVWJZHCNSWKKBEG-HKUYNNGSSA-N
XLogP3.18
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide (CID 53307455) is 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(OCC(F)(F)F)nc2)c2cccc(F)c2n1.
What is the InChIKey of 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The InChIKey is VWJZHCNSWKKBEG-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H21F4N3O4/c24-16-3-1-2-15-14(8-13-4-5-20(28-10-13)34-12-23(25,26)27)9-18(29-21(15)16)22(32)30-17-6-7-33-11-19(17)31/h1-5,9-10,17,19,31H,6-8,11-12H2,(H,30,32)/t17-,19-/m0/s1.
What are the key properties of 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide?
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide has a molecular weight of 479.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 53307455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).