(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide

C17H19BrF5N3O — CID 10195230

IUPAC(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C17H19BrF5N3O/c1-10(2)9-13(15(27)25-8-7-24)26-14(16(19,20)17(21,22)23)11-3-5-12(18)6-4-11/h3-6,10,13-14,26H,8-9H2,1-2H3,(H,25,27)/t13-,14-/m0/s1
InChIKeyHIPSSQLFCHXZID-KBPBESRZSA-N
MW456.25 g/mol
LogP4.33
Rot. Bonds8

About (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10195230) has the molecular formula C17H19BrF5N3O and a molecular weight of 456.25 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10195230
Molecular FormulaC17H19BrF5N3O
Molecular Weight456.25 g/mol
Exact Mass455.06
IUPAC Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C17H19BrF5N3O/c1-10(2)9-13(15(27)25-8-7-24)26-14(16(19,20)17(21,22)23)11-3-5-12(18)6-4-11/h3-6,10,13-14,26H,8-9H2,1-2H3,(H,25,27)/t13-,14-/m0/s1
InChIKeyHIPSSQLFCHXZID-KBPBESRZSA-N
XLogP4.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 10237771
(2R)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino}-N-(1-cyanocyclopropyl)-3-(methylsulfanyl)propanamide
CID 23648278
N2-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-L-leucinamide
CID 10287617
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-phenylethyl]amino}pentanamide
CID 23648299
(2S)-2-[(4-bromobenzyl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 44403029
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
CID 67298247
N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
CID 69471397
N-[(1R)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800130
2-[(4-bromophenyl)methyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2503963
2-[(4-bromophenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 2649393
2-(4-bromophenyl)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 4587627
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 10195230) is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is HIPSSQLFCHXZID-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19BrF5N3O/c1-10(2)9-13(15(27)25-8-7-24)26-14(16(19,20)17(21,22)23)11-3-5-12(18)6-4-11/h3-6,10,13-14,26H,8-9H2,1-2H3,(H,25,27)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 456.25 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10195230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).