2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C22H31F3N4O4 — CID 54640752

IUPAC2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1
InChIInChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m1/s1
InChIKeySLCLMSLRMDGYCU-QRVBRYPASA-N
MW472.51 g/mol
LogP2.34
Rot. Bonds8

About 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 54640752) has the molecular formula C22H31F3N4O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID54640752
Molecular FormulaC22H31F3N4O4
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC Name2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1
InChIInChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m1/s1
InChIKeySLCLMSLRMDGYCU-QRVBRYPASA-N
XLogP2.34
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54641526
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54642638
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639223
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644121
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54641804
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644119
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639751
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639755
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54642216
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54641966
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 54640752) is 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is SLCLMSLRMDGYCU-QRVBRYPASA-N. The full InChI is InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 472.51 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 54640752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).