N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide

C40H40F6N4O4 — CID 162576822

IUPACN-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide
SMILESNC(=O)CCC(NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)NCCCCCC1(C(O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C40H40F6N4O4/c41-39(42,43)24-49-37(54)38(31-14-6-4-11-28(31)29-12-5-7-15-32(29)38)22-8-1-9-23-48-36(53)33(20-21-34(47)51)50-35(52)30-13-3-2-10-27(30)25-16-18-26(19-17-25)40(44,45)46/h2-7,10-19,33,37,49,54H,1,8-9,20-24H2,(H2,47,51)(H,48,53)(H,50,52)
InChIKeyIPZWPKHFZMMDNE-UHFFFAOYSA-N
MW754.77 g/mol
LogP6.85
Rot. Bonds16

About N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide

N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide (PubChem CID 162576822) has the molecular formula C40H40F6N4O4 and a molecular weight of 754.77 g/mol. Its IUPAC name is N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide.

Molecular Properties

Compound NameN-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide
PubChem CID162576822
Molecular FormulaC40H40F6N4O4
Molecular Weight754.77 g/mol
Exact Mass754.30
IUPAC NameN-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide
SMILESNC(=O)CCC(NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)NCCCCCC1(C(O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C40H40F6N4O4/c41-39(42,43)24-49-37(54)38(31-14-6-4-11-28(31)29-12-5-7-15-32(29)38)22-8-1-9-23-48-36(53)33(20-21-34(47)51)50-35(52)30-13-3-2-10-27(30)25-16-18-26(19-17-25)40(44,45)46/h2-7,10-19,33,37,49,54H,1,8-9,20-24H2,(H2,47,51)(H,48,53)(H,50,52)
InChIKeyIPZWPKHFZMMDNE-UHFFFAOYSA-N
XLogP6.85
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.77
LogP ≤ 56.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
CID 22891072
N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide
CID 22891473
2-amino-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
CID 22891070
N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide
CID 20685279
N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide
CID 72548109
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride
CID 158616940
9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891339
N-[5-amino-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-phenylbenzamide
CID 123327979
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
N-[3-(N-methylanilino)propyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 44758028
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide?
The IUPAC name of N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide (CID 162576822) is N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide.
What is the SMILES notation for N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide?
The canonical SMILES for N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide is NC(=O)CCC(NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)NCCCCCC1(C(O)NCC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide?
The InChIKey is IPZWPKHFZMMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F6N4O4/c41-39(42,43)24-49-37(54)38(31-14-6-4-11-28(31)29-12-5-7-15-32(29)38)22-8-1-9-23-48-36(53)33(20-21-34(47)51)50-35(52)30-13-3-2-10-27(30)25-16-18-26(19-17-25)40(44,45)46/h2-7,10-19,33,37,49,54H,1,8-9,20-24H2,(H2,47,51)(H,48,53)(H,50,52).
What are the key properties of N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide?
N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide has a molecular weight of 754.77 g/mol, XLogP of 6.85, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide is sourced from PubChem (CID 162576822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).