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

C16H19BrF3N3O — CID 10237771

IUPAC(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C16H19BrF3N3O/c1-10(2)9-13(15(24)22-8-7-21)23-14(16(18,19)20)11-3-5-12(17)6-4-11/h3-6,10,13-14,23H,8-9H2,1-2H3,(H,22,24)/t13-,14-/m0/s1
InChIKeyVPRPGHWVFIVNRD-KBPBESRZSA-N
MW406.25 g/mol
LogP3.70
Rot. Bonds7

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

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10237771) has the molecular formula C16H19BrF3N3O and a molecular weight of 406.25 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10237771
Molecular FormulaC16H19BrF3N3O
Molecular Weight406.25 g/mol
Exact Mass405.07
IUPAC Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C16H19BrF3N3O/c1-10(2)9-13(15(24)22-8-7-21)23-14(16(18,19)20)11-3-5-12(17)6-4-11/h3-6,10,13-14,23H,8-9H2,1-2H3,(H,22,24)/t13-,14-/m0/s1
InChIKeyVPRPGHWVFIVNRD-KBPBESRZSA-N
XLogP3.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 10237771) is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is VPRPGHWVFIVNRD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19BrF3N3O/c1-10(2)9-13(15(24)22-8-7-21)23-14(16(18,19)20)11-3-5-12(17)6-4-11/h3-6,10,13-14,23H,8-9H2,1-2H3,(H,22,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 406.25 g/mol, XLogP of 3.70, 7 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)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10237771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).