N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide

C22H25F3N4O4 — CID 54638618

IUPACN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19-/m0/s1
InChIKeyJHFKDWZHMFMOKL-OTWHNJEPSA-N
MW466.46 g/mol
LogP2.95
Rot. Bonds7

About N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54638618) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
PubChem CID54638618
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19-/m0/s1
InChIKeyJHFKDWZHMFMOKL-OTWHNJEPSA-N
XLogP2.95
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide (CID 54638618) is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide is O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is JHFKDWZHMFMOKL-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54638618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).