(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide

C23H21F4N3O2 — CID 166677399

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
SMILESCCC[C@H](NC(c1ccc2oc3cc(F)ccc3c2c1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H21F4N3O2/c1-2-3-17(21(31)30-22(12-28)8-9-22)29-20(23(25,26)27)13-4-7-18-16(10-13)15-6-5-14(24)11-19(15)32-18/h4-7,10-11,17,20,29H,2-3,8-9H2,1H3,(H,30,31)/t17-,20?/m0/s1
InChIKeyKAERPNHNRMXIDH-DIMJTDRSSA-N
MW447.43 g/mol
LogP5.26
Rot. Bonds7

About (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide (PubChem CID 166677399) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
PubChem CID166677399
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
SMILESCCC[C@H](NC(c1ccc2oc3cc(F)ccc3c2c1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H21F4N3O2/c1-2-3-17(21(31)30-22(12-28)8-9-22)29-20(23(25,26)27)13-4-7-18-16(10-13)15-6-5-14(24)11-19(15)32-18/h4-7,10-11,17,20,29H,2-3,8-9H2,1H3,(H,30,31)/t17-,20?/m0/s1
InChIKeyKAERPNHNRMXIDH-DIMJTDRSSA-N
XLogP5.26
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide (CID 166677399) is (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide is CCC[C@H](NC(c1ccc2oc3cc(F)ccc3c2c1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide?
The InChIKey is KAERPNHNRMXIDH-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-2-3-17(21(31)30-22(12-28)8-9-22)29-20(23(25,26)27)13-4-7-18-16(10-13)15-6-5-14(24)11-19(15)32-18/h4-7,10-11,17,20,29H,2-3,8-9H2,1H3,(H,30,31)/t17-,20?/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide has a molecular weight of 447.43 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide is sourced from PubChem (CID 166677399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).