5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide

C34H45F3N4O7 — CID 118104389

IUPAC5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESO=C(CCCCc1ccc(C(F)(F)F)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H45F3N4O7/c35-34(36,37)24-12-9-21(5-1-4-8-29(45)38-19-27(43)30(46)31(47)28(44)20-42)17-22(24)18-39-33(13-14-33)32(48)41-16-15-40(23-10-11-23)25-6-2-3-7-26(25)41/h2-3,6-7,9,12,17,23,27-28,30-31,39,42-44,46-47H,1,4-5,8,10-11,13-16,18-20H2,(H,38,45)/t27-,28+,30+,31+/m0/s1
InChIKeyOGVOBQSVMKPWJC-MPOKNQLQSA-N
MW678.75 g/mol
LogP1.61
Rot. Bonds16

About 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide

5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (PubChem CID 118104389) has the molecular formula C34H45F3N4O7 and a molecular weight of 678.75 g/mol. Its IUPAC name is 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

Molecular Properties

Compound Name5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
PubChem CID118104389
Molecular FormulaC34H45F3N4O7
Molecular Weight678.75 g/mol
Exact Mass678.32
IUPAC Name5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESO=C(CCCCc1ccc(C(F)(F)F)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H45F3N4O7/c35-34(36,37)24-12-9-21(5-1-4-8-29(45)38-19-27(43)30(46)31(47)28(44)20-42)17-22(24)18-39-33(13-14-33)32(48)41-16-15-40(23-10-11-23)25-6-2-3-7-26(25)41/h2-3,6-7,9,12,17,23,27-28,30-31,39,42-44,46-47H,1,4-5,8,10-11,13-16,18-20H2,(H,38,45)/t27-,28+,30+,31+/m0/s1
InChIKeyOGVOBQSVMKPWJC-MPOKNQLQSA-N
XLogP1.61
TPSA165.83 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The IUPAC name of 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (CID 118104389) is 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.
What is the SMILES notation for 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The canonical SMILES for 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is O=C(CCCCc1ccc(C(F)(F)F)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The InChIKey is OGVOBQSVMKPWJC-MPOKNQLQSA-N. The full InChI is InChI=1S/C34H45F3N4O7/c35-34(36,37)24-12-9-21(5-1-4-8-29(45)38-19-27(43)30(46)31(47)28(44)20-42)17-22(24)18-39-33(13-14-33)32(48)41-16-15-40(23-10-11-23)25-6-2-3-7-26(25)41/h2-3,6-7,9,12,17,23,27-28,30-31,39,42-44,46-47H,1,4-5,8,10-11,13-16,18-20H2,(H,38,45)/t27-,28+,30+,31+/m0/s1.
What are the key properties of 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide has a molecular weight of 678.75 g/mol, XLogP of 1.61, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is sourced from PubChem (CID 118104389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).