(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide

C26H31F3N4O4S — CID 87345793

IUPAC(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N4O4S/c1-18(2)17-23(25(31)34)33(12-11-30)24(26(27,28)29)21-5-3-19(4-6-21)20-7-9-22(10-8-20)38(35,36)32-13-15-37-16-14-32/h3-10,18,23-24H,12-17H2,1-2H3,(H2,31,34)/t23-,24?/m1/s1
InChIKeyNCXXMPAMKJLJSR-MIHMCVIASA-N
MW552.62 g/mol
LogP3.70
Rot. Bonds10

About (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide

(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 87345793) has the molecular formula C26H31F3N4O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID87345793
Molecular FormulaC26H31F3N4O4S
Molecular Weight552.62 g/mol
Exact Mass552.20
IUPAC Name(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N4O4S/c1-18(2)17-23(25(31)34)33(12-11-30)24(26(27,28)29)21-5-3-19(4-6-21)20-7-9-22(10-8-20)38(35,36)32-13-15-37-16-14-32/h3-10,18,23-24H,12-17H2,1-2H3,(H2,31,34)/t23-,24?/m1/s1
InChIKeyNCXXMPAMKJLJSR-MIHMCVIASA-N
XLogP3.70
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (CID 87345793) is (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The InChIKey is NCXXMPAMKJLJSR-MIHMCVIASA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c1-18(2)17-23(25(31)34)33(12-11-30)24(26(27,28)29)21-5-3-19(4-6-21)20-7-9-22(10-8-20)38(35,36)32-13-15-37-16-14-32/h3-10,18,23-24H,12-17H2,1-2H3,(H2,31,34)/t23-,24?/m1/s1.
What are the key properties of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 552.62 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).