N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide

C27H37F4N5O2 — CID 91037099

IUPACN',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide
SMILESCC(CC(=O)N(CCN)CCN)C(=O)NC(CCc1ccccc1)CNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F4N5O2/c1-19(15-25(37)36(13-11-32)14-12-33)26(38)35-22(9-7-20-5-3-2-4-6-20)18-34-17-21-8-10-24(28)23(16-21)27(29,30)31/h2-6,8,10,16,19,22,34H,7,9,11-15,17-18,32-33H2,1H3,(H,35,38)
InChIKeyGCSUVZHVMWJBLI-UHFFFAOYSA-N
MW539.62 g/mol
LogP2.82
Rot. Bonds15

About N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide

N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide (PubChem CID 91037099) has the molecular formula C27H37F4N5O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide.

Molecular Properties

Compound NameN',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide
PubChem CID91037099
Molecular FormulaC27H37F4N5O2
Molecular Weight539.62 g/mol
Exact Mass539.29
IUPAC NameN',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide
SMILESCC(CC(=O)N(CCN)CCN)C(=O)NC(CCc1ccccc1)CNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F4N5O2/c1-19(15-25(37)36(13-11-32)14-12-33)26(38)35-22(9-7-20-5-3-2-4-6-20)18-34-17-21-8-10-24(28)23(16-21)27(29,30)31/h2-6,8,10,16,19,22,34H,7,9,11-15,17-18,32-33H2,1H3,(H,35,38)
InChIKeyGCSUVZHVMWJBLI-UHFFFAOYSA-N
XLogP2.82
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide
CID 143988198
(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 69361428
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
N-(2-aminoethyl)-3-(2-fluorophenyl)-N-(2-phenylethyl)butanamide
CID 120885216
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
CID 46830885
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
4-amino-2-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 80543602
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59367109
2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide
CID 143988246
3-acetamido-N-(2-aminoethyl)-3-(2,4-difluorophenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884859
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide?
The IUPAC name of N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide (CID 91037099) is N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide.
What is the SMILES notation for N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide?
The canonical SMILES for N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide is CC(CC(=O)N(CCN)CCN)C(=O)NC(CCc1ccccc1)CNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide?
The InChIKey is GCSUVZHVMWJBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F4N5O2/c1-19(15-25(37)36(13-11-32)14-12-33)26(38)35-22(9-7-20-5-3-2-4-6-20)18-34-17-21-8-10-24(28)23(16-21)27(29,30)31/h2-6,8,10,16,19,22,34H,7,9,11-15,17-18,32-33H2,1H3,(H,35,38).
What are the key properties of N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide?
N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide has a molecular weight of 539.62 g/mol, XLogP of 2.82, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-aminoethyl)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-yl]-2-methylbutanediamide is sourced from PubChem (CID 91037099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).