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

C23H34F3N5O4 — CID 171558178

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

N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide (PubChem CID 171558178) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
• PubChem CID: 171558178
• Molecular Formula: C23H34F3N5O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
• SMILES: O=C(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCC(NC2CCCC2)CC1
• InChI: InChI=1S/C23H34F3N5O4/c24-23(25,26)18-10-27-11-19(31-18)30-16-12-35-17(22(34)21(16)33)9-20(32)29-15-7-5-14(6-8-15)28-13-3-1-2-4-13/h10-11,13-17,21-22,28,33-34H,1-9,12H2,(H,29,32)(H,30,31)/t14?,15?,16-,17+,21+,22-/m0/s1
• InChIKey: DLSJMDLVMYZTGC-RFXJQIBCSA-N
• XLogP: 1.75
• TPSA: 128.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentylamino)cyclohexyl]-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-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide (CID 171558178) is N-[4-(cyclopentylamino)cyclohexyl]-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-(cyclopentylamino)cyclohexyl]-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-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide is O=C(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCC(NC2CCCC2)CC1.

What is the InChIKey of N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?

The InChIKey is DLSJMDLVMYZTGC-RFXJQIBCSA-N. The full InChI is InChI=1S/C23H34F3N5O4/c24-23(25,26)18-10-27-11-19(31-18)30-16-12-35-17(22(34)21(16)33)9-20(32)29-15-7-5-14(6-8-15)28-13-3-1-2-4-13/h10-11,13-17,21-22,28,33-34H,1-9,12H2,(H,29,32)(H,30,31)/t14?,15?,16-,17+,21+,22-/m0/s1.

What are the key properties of N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?

N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide has a molecular weight of 501.55 g/mol, XLogP of 1.75, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide is sourced from PubChem (CID 171558178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).