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

C26H31F3N4O4S — CID 87982067

IUPAC(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(=O)(=O)C3CNCCO3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N4O4S/c1-17(2)15-22(25(31)34)33(13-11-30)24(26(27,28)29)20-5-3-18(4-6-20)19-7-9-21(10-8-19)38(35,36)23-16-32-12-14-37-23/h3-10,17,22-24,32H,12-16H2,1-2H3,(H2,31,34)/t22-,23?,24?/m1/s1
InChIKeyCROWHDPLBAZGOT-ZKMFCFPVSA-N
MW552.62 g/mol
LogP3.40
Rot. Bonds10

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

(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 87982067) 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-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID87982067
Molecular FormulaC26H31F3N4O4S
Molecular Weight552.62 g/mol
Exact Mass552.20
IUPAC Name(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(=O)(=O)C3CNCCO3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N4O4S/c1-17(2)15-22(25(31)34)33(13-11-30)24(26(27,28)29)20-5-3-18(4-6-20)19-7-9-21(10-8-19)38(35,36)23-16-32-12-14-37-23/h3-10,17,22-24,32H,12-16H2,1-2H3,(H2,31,34)/t22-,23?,24?/m1/s1
InChIKeyCROWHDPLBAZGOT-ZKMFCFPVSA-N
XLogP3.40
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (CID 87982067) is (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(=O)(=O)C3CNCCO3)cc2)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The InChIKey is CROWHDPLBAZGOT-ZKMFCFPVSA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c1-17(2)15-22(25(31)34)33(13-11-30)24(26(27,28)29)20-5-3-18(4-6-20)19-7-9-21(10-8-19)38(35,36)23-16-32-12-14-37-23/h3-10,17,22-24,32H,12-16H2,1-2H3,(H2,31,34)/t22-,23?,24?/m1/s1.
What are the key properties of (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
(2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 552.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-morpholin-2-ylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87982067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).