N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide

C42H61F6N5O10 — CID 88909811

IUPACN-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide
SMILESCCCCCCCCCCCCC(=O)N[C@H]1C(CO)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)C1O[C@@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)OC(CO)[C@@H](O)C(C)O
InChIInChI=1S/C42H61F6N5O10/c1-3-4-5-6-7-8-9-10-11-12-19-34(57)53-36-32(23-54)61-25-31(52-40(60)51-30-18-14-16-28(21-30)42(46,47)48)38(36)63-35(62-33(24-55)37(58)26(2)56)22-49-39(59)50-29-17-13-15-27(20-29)41(43,44)45/h13-18,20-21,26,31-33,35-38,54-56,58H,3-12,19,22-25H2,1-2H3,(H,53,57)(H2,49,50,59)(H2,51,52,60)/t26?,31?,32?,33?,35-,36-,37-,38?/m0/s1
InChIKeyUGMQKRNKIRRUSN-CYVHCYGHSA-N
MW909.96 g/mol
LogP6.05
Rot. Bonds25

About N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide

N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide (PubChem CID 88909811) has the molecular formula C42H61F6N5O10 and a molecular weight of 909.96 g/mol. Its IUPAC name is N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide.

Molecular Properties

Compound NameN-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide
PubChem CID88909811
Molecular FormulaC42H61F6N5O10
Molecular Weight909.96 g/mol
Exact Mass909.43
IUPAC NameN-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide
SMILESCCCCCCCCCCCCC(=O)N[C@H]1C(CO)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)C1O[C@@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)OC(CO)[C@@H](O)C(C)O
InChIInChI=1S/C42H61F6N5O10/c1-3-4-5-6-7-8-9-10-11-12-19-34(57)53-36-32(23-54)61-25-31(52-40(60)51-30-18-14-16-28(21-30)42(46,47)48)38(36)63-35(62-33(24-55)37(58)26(2)56)22-49-39(59)50-29-17-13-15-27(20-29)41(43,44)45/h13-18,20-21,26,31-33,35-38,54-56,58H,3-12,19,22-25H2,1-2H3,(H,53,57)(H2,49,50,59)(H2,51,52,60)/t26?,31?,32?,33?,35-,36-,37-,38?/m0/s1
InChIKeyUGMQKRNKIRRUSN-CYVHCYGHSA-N
XLogP6.05
TPSA219.97 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.96
LogP ≤ 56.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide
CID 88909143
N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide
CID 88979139
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314644
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide?
The IUPAC name of N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide (CID 88909811) is N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide.
What is the SMILES notation for N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide?
The canonical SMILES for N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide is CCCCCCCCCCCCC(=O)N[C@H]1C(CO)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)C1O[C@@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)OC(CO)[C@@H](O)C(C)O.
What is the InChIKey of N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide?
The InChIKey is UGMQKRNKIRRUSN-CYVHCYGHSA-N. The full InChI is InChI=1S/C42H61F6N5O10/c1-3-4-5-6-7-8-9-10-11-12-19-34(57)53-36-32(23-54)61-25-31(52-40(60)51-30-18-14-16-28(21-30)42(46,47)48)38(36)63-35(62-33(24-55)37(58)26(2)56)22-49-39(59)50-29-17-13-15-27(20-29)41(43,44)45/h13-18,20-21,26,31-33,35-38,54-56,58H,3-12,19,22-25H2,1-2H3,(H,53,57)(H2,49,50,59)(H2,51,52,60)/t26?,31?,32?,33?,35-,36-,37-,38?/m0/s1.
What are the key properties of N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide?
N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide has a molecular weight of 909.96 g/mol, XLogP of 6.05, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide is sourced from PubChem (CID 88909811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).