(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide

C25H25F3N4O — CID 87345832

IUPAC(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(-c2cccc3cccnc23)cc1)C(F)(F)F
InChIInChI=1S/C25H25F3N4O/c1-16(2)15-21(24(30)33)32(14-12-29)23(25(26,27)28)19-10-8-17(9-11-19)20-7-3-5-18-6-4-13-31-22(18)20/h3-11,13,16,21,23H,14-15H2,1-2H3,(H2,30,33)/t21-,23?/m0/s1
InChIKeyRTNFFRFPDJKIOB-BBQAJUCSSA-N
MW454.50 g/mol
LogP5.23
Rot. Bonds8

About (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide

(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide (PubChem CID 87345832) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide
PubChem CID87345832
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(-c2cccc3cccnc23)cc1)C(F)(F)F
InChIInChI=1S/C25H25F3N4O/c1-16(2)15-21(24(30)33)32(14-12-29)23(25(26,27)28)19-10-8-17(9-11-19)20-7-3-5-18-6-4-13-31-22(18)20/h3-11,13,16,21,23H,14-15H2,1-2H3,(H2,30,33)/t21-,23?/m0/s1
InChIKeyRTNFFRFPDJKIOB-BBQAJUCSSA-N
XLogP5.23
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.23
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-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide (CID 87345832) is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(-c2cccc3cccnc23)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide?
The InChIKey is RTNFFRFPDJKIOB-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-16(2)15-21(24(30)33)32(14-12-29)23(25(26,27)28)19-10-8-17(9-11-19)20-7-3-5-18-6-4-13-31-22(18)20/h3-11,13,16,21,23H,14-15H2,1-2H3,(H2,30,33)/t21-,23?/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide has a molecular weight of 454.50 g/mol, XLogP of 5.23, 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-(4-quinolin-8-ylphenyl)ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).