(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide

C21H23F3N4O — CID 87345781

IUPAC(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1cccc(-c2ccncc2)c1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O/c1-14(2)12-18(20(26)29)28(11-8-25)19(21(22,23)24)17-5-3-4-16(13-17)15-6-9-27-10-7-15/h3-7,9-10,13-14,18-19H,11-12H2,1-2H3,(H2,26,29)/t18-,19?/m0/s1
InChIKeyOMCAKFKDJZSPBH-OYKVQYDMSA-N
MW404.44 g/mol
LogP4.08
Rot. Bonds8

About (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide

(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide (PubChem CID 87345781) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide
PubChem CID87345781
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1cccc(-c2ccncc2)c1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O/c1-14(2)12-18(20(26)29)28(11-8-25)19(21(22,23)24)17-5-3-4-16(13-17)15-6-9-27-10-7-15/h3-7,9-10,13-14,18-19H,11-12H2,1-2H3,(H2,26,29)/t18-,19?/m0/s1
InChIKeyOMCAKFKDJZSPBH-OYKVQYDMSA-N
XLogP4.08
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide (CID 87345781) is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)C(c1cccc(-c2ccncc2)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide?
The InChIKey is OMCAKFKDJZSPBH-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-14(2)12-18(20(26)29)28(11-8-25)19(21(22,23)24)17-5-3-4-16(13-17)15-6-9-27-10-7-15/h3-7,9-10,13-14,18-19H,11-12H2,1-2H3,(H2,26,29)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide has a molecular weight of 404.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).