(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide

C24H25F3N4O — CID 10310362

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C24H25F3N4O/c1-15(2)14-21(23(32)30-13-11-28)31-22(24(25,26)27)17-8-6-16(7-9-17)18-4-3-5-20-19(18)10-12-29-20/h3-10,12,15,21-22,29,31H,13-14H2,1-2H3,(H,30,32)/t21-,22-/m0/s1
InChIKeyTVZIAMLRFHJDFH-VXKWHMMOSA-N
MW442.49 g/mol
LogP5.08
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide (PubChem CID 10310362) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide
PubChem CID10310362
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C24H25F3N4O/c1-15(2)14-21(23(32)30-13-11-28)31-22(24(25,26)27)17-8-6-16(7-9-17)18-4-3-5-20-19(18)10-12-29-20/h3-10,12,15,21-22,29,31H,13-14H2,1-2H3,(H,30,32)/t21-,22-/m0/s1
InChIKeyTVZIAMLRFHJDFH-VXKWHMMOSA-N
XLogP5.08
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide (CID 10310362) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide?
The InChIKey is TVZIAMLRFHJDFH-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-15(2)14-21(23(32)30-13-11-28)31-22(24(25,26)27)17-8-6-16(7-9-17)18-4-3-5-20-19(18)10-12-29-20/h3-10,12,15,21-22,29,31H,13-14H2,1-2H3,(H,30,32)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide has a molecular weight of 442.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1H-indol-4-yl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 10310362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).