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

C22H20F3N3O3 — CID 53307220

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(C(F)(F)F)nc2)c2ccccc2n1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)20-6-5-13(11-26-20)9-14-10-18(27-16-4-2-1-3-15(14)16)21(30)28-17-7-8-31-12-19(17)29/h1-6,10-11,17,19,29H,7-9,12H2,(H,28,30)/t17-,19-/m0/s1
InChIKeyYLWWBDGDSGYULM-HKUYNNGSSA-N
MW431.41 g/mol
LogP3.12
Rot. Bonds4

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

N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide (PubChem CID 53307220) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide
PubChem CID53307220
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(C(F)(F)F)nc2)c2ccccc2n1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)20-6-5-13(11-26-20)9-14-10-18(27-16-4-2-1-3-15(14)16)21(30)28-17-7-8-31-12-19(17)29/h1-6,10-11,17,19,29H,7-9,12H2,(H,28,30)/t17-,19-/m0/s1
InChIKeyYLWWBDGDSGYULM-HKUYNNGSSA-N
XLogP3.12
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide (CID 53307220) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(C(F)(F)F)nc2)c2ccccc2n1.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
The InChIKey is YLWWBDGDSGYULM-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)20-6-5-13(11-26-20)9-14-10-18(27-16-4-2-1-3-15(14)16)21(30)28-17-7-8-31-12-19(17)29/h1-6,10-11,17,19,29H,7-9,12H2,(H,28,30)/t17-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 53307220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).