N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide

C22H32FN3O4 — CID 54644952

IUPACN-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILESO=C(C[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1
InChIInChI=1S/C22H32FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-8,11,15,18-20,27H,1-3,5-6,9-10,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m1/s1
InChIKeyPDDJBPVTKKVUSN-HSALFYBXSA-N
MW421.51 g/mol
LogP2.94
Rot. Bonds7

About N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide

N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide (PubChem CID 54644952) has the molecular formula C22H32FN3O4 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
PubChem CID54644952
Molecular FormulaC22H32FN3O4
Molecular Weight421.51 g/mol
Exact Mass421.24
IUPAC NameN-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILESO=C(C[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1
InChIInChI=1S/C22H32FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-8,11,15,18-20,27H,1-3,5-6,9-10,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m1/s1
InChIKeyPDDJBPVTKKVUSN-HSALFYBXSA-N
XLogP2.94
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644951
N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54638664
N-(cyclopropylmethyl)-2-[(2R,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645000
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644121
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644119
N-[(2R,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54641199
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54642794
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54642527

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide (CID 54644952) is N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide is O=C(C[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The InChIKey is PDDJBPVTKKVUSN-HSALFYBXSA-N. The full InChI is InChI=1S/C22H32FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-8,11,15,18-20,27H,1-3,5-6,9-10,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m1/s1.
What are the key properties of N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide has a molecular weight of 421.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 54644952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).