(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide

C23H27F2N3O3S — CID 53320190

IUPAC(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NCC#N
InChIInChI=1S/C23H27F2N3O3S/c1-15(2)14-20(23(29)27-13-12-26)28-21(22(24)25)18-6-4-16(5-7-18)17-8-10-19(11-9-17)32(3,30)31/h4-11,15,20-22,28H,13-14H2,1-3H3,(H,27,29)/t20-,21-/m0/s1
InChIKeyKSNWPNWQNZOJIT-SFTDATJTSA-N
MW463.55 g/mol
LogP3.71
Rot. Bonds10

About (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 53320190) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID53320190
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NCC#N
InChIInChI=1S/C23H27F2N3O3S/c1-15(2)14-20(23(29)27-13-12-26)28-21(22(24)25)18-6-4-16(5-7-18)17-8-10-19(11-9-17)32(3,30)31/h4-11,15,20-22,28H,13-14H2,1-3H3,(H,27,29)/t20-,21-/m0/s1
InChIKeyKSNWPNWQNZOJIT-SFTDATJTSA-N
XLogP3.71
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Odanacatib
CID 10152654
L-873724
CID 9913088
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(thiophen-3-yl)phenyl]ethyl]amino}pentanamide
CID 10150891
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(methylsulfanyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 10173731
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
CID 10238903
Trifluoroethylamine inhibitor, 1
CID 11283555
Trifluoroethylamine inhibitor, 19
CID 23648289
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-methanesulfonylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648303
Trifluoroethylamine inhibitor, 5
CID 23648280
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(4-methanesulfonylphenyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648308

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (CID 53320190) is (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The InChIKey is KSNWPNWQNZOJIT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c1-15(2)14-20(23(29)27-13-12-26)28-21(22(24)25)18-6-4-16(5-7-18)17-8-10-19(11-9-17)32(3,30)31/h4-11,15,20-22,28H,13-14H2,1-3H3,(H,27,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 463.55 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 53320190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).