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

C20H26F3N3O4 — CID 54641966

IUPACN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3N3O4/c21-20(22,23)13-3-5-14(6-4-13)25-19(29)24-10-9-15-7-8-16(17(11-27)30-15)26-18(28)12-1-2-12/h3-6,12,15-17,27H,1-2,7-11H2,(H,26,28)(H2,24,25,29)/t15-,16+,17-/m1/s1
InChIKeyOXZQWOWZCAUFPZ-IXDOHACOSA-N
MW429.44 g/mol
LogP2.65
Rot. Bonds7

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

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide (PubChem CID 54641966) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
PubChem CID54641966
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3N3O4/c21-20(22,23)13-3-5-14(6-4-13)25-19(29)24-10-9-15-7-8-16(17(11-27)30-15)26-18(28)12-1-2-12/h3-6,12,15-17,27H,1-2,7-11H2,(H,26,28)(H2,24,25,29)/t15-,16+,17-/m1/s1
InChIKeyOXZQWOWZCAUFPZ-IXDOHACOSA-N
XLogP2.65
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639223
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54640752
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54641526
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54644853
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626
1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54644929
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54642832
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide (CID 54641966) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide is O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
The InChIKey is OXZQWOWZCAUFPZ-IXDOHACOSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c21-20(22,23)13-3-5-14(6-4-13)25-19(29)24-10-9-15-7-8-16(17(11-27)30-15)26-18(28)12-1-2-12/h3-6,12,15-17,27H,1-2,7-11H2,(H,26,28)(H2,24,25,29)/t15-,16+,17-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide has a molecular weight of 429.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54641966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).