N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid

C28H27F8N3O5 — CID 166666921

IUPACN-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(NC(c1ccc2c(c1)oc1ccc(C(O)C(F)F)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F5N3O3.C2HF3O2/c1-13(2)9-18(24(36)34-25(12-32)7-8-25)33-22(26(29,30)31)15-3-5-16-17-10-14(21(35)23(27)28)4-6-19(17)37-20(16)11-15;3-2(4,5)1(6)7/h3-6,10-11,13,18,21-23,33,35H,7-9H2,1-2H3,(H,34,36);(H,6,7)
InChIKeyMIFFHHKFKHDGEY-UHFFFAOYSA-N
MW637.52 g/mol
LogP6.30
Rot. Bonds9

About N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid

N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 166666921) has the molecular formula C28H27F8N3O5 and a molecular weight of 637.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID166666921
Molecular FormulaC28H27F8N3O5
Molecular Weight637.52 g/mol
Exact Mass637.18
IUPAC NameN-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(NC(c1ccc2c(c1)oc1ccc(C(O)C(F)F)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F5N3O3.C2HF3O2/c1-13(2)9-18(24(36)34-25(12-32)7-8-25)33-22(26(29,30)31)15-3-5-16-17-10-14(21(35)23(27)28)4-6-19(17)37-20(16)11-15;3-2(4,5)1(6)7/h3-6,10-11,13,18,21-23,33,35H,7-9H2,1-2H3,(H,34,36);(H,6,7)
InChIKeyMIFFHHKFKHDGEY-UHFFFAOYSA-N
XLogP6.30
TPSA135.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.52
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166666821
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 156807218
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677144
(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
CID 166677399
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[2-(oxan-2-yl)pyrazol-3-yl]dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677552
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 175785848
N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 166666921) is N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid is CC(C)CC(NC(c1ccc2c(c1)oc1ccc(C(O)C(F)F)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MIFFHHKFKHDGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O3.C2HF3O2/c1-13(2)9-18(24(36)34-25(12-32)7-8-25)33-22(26(29,30)31)15-3-5-16-17-10-14(21(35)23(27)28)4-6-19(17)37-20(16)11-15;3-2(4,5)1(6)7/h3-6,10-11,13,18,21-23,33,35H,7-9H2,1-2H3,(H,34,36);(H,6,7).
What are the key properties of N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 637.52 g/mol, XLogP of 6.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166666921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).