N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide

C18H26F3N5O4 — CID 171557971

IUPACN-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
SMILESNC1CCC(NC(=O)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C18H26F3N5O4/c19-18(20,21)13-6-23-7-14(26-13)25-11-8-30-12(17(29)16(11)28)5-15(27)24-10-3-1-9(22)2-4-10/h6-7,9-12,16-17,28-29H,1-5,8,22H2,(H,24,27)(H,25,26)/t9?,10?,11-,12+,16+,17-/m0/s1
InChIKeyMLKBWXSPJBHIFO-IFAUTLHOSA-N
MW433.43 g/mol
LogP0.17
Rot. Bonds5

About N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide

N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide (PubChem CID 171557971) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
PubChem CID171557971
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC NameN-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
SMILESNC1CCC(NC(=O)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C18H26F3N5O4/c19-18(20,21)13-6-23-7-14(26-13)25-11-8-30-12(17(29)16(11)28)5-15(27)24-10-3-1-9(22)2-4-10/h6-7,9-12,16-17,28-29H,1-5,8,22H2,(H,24,27)(H,25,26)/t9?,10?,11-,12+,16+,17-/m0/s1
InChIKeyMLKBWXSPJBHIFO-IFAUTLHOSA-N
XLogP0.17
TPSA142.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
The IUPAC name of N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide (CID 171557971) is N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide is NC1CCC(NC(=O)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
The InChIKey is MLKBWXSPJBHIFO-IFAUTLHOSA-N. The full InChI is InChI=1S/C18H26F3N5O4/c19-18(20,21)13-6-23-7-14(26-13)25-11-8-30-12(17(29)16(11)28)5-15(27)24-10-3-1-9(22)2-4-10/h6-7,9-12,16-17,28-29H,1-5,8,22H2,(H,24,27)(H,25,26)/t9?,10?,11-,12+,16+,17-/m0/s1.
What are the key properties of N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide has a molecular weight of 433.43 g/mol, XLogP of 0.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide is sourced from PubChem (CID 171557971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).